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N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
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ChemBase ID:
321033
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Molecular Formular:
C22H23FN4O2
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Molecular Mass:
394.4420232
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Monoisotopic Mass:
394.18050422
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SMILES and InChIs
SMILES:
c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
Canonical SMILES:
Fc1cccc(c1)c1n[nH]cc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
InChI:
InChI=1S/C22H23FN4O2/c23-17-4-1-3-15(9-17)22-16(11-24-26-22)12-27-8-2-5-19(13-27)25-18-6-7-20-21(10-18)29-14-28-20/h1,3-4,6-7,9-11,19,25H,2,5,8,12-14H2,(H,24,26)
InChIKey:
OSEMTYKQCMJFNG-UHFFFAOYSA-N
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Cite this record
CBID:321033 http://www.chembase.cn/molecule-321033.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
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IUPAC Traditional name
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N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-amine
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Synonyms
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N-1,3-benzodioxol-5-yl-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.416917
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.81302375
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LogD (pH = 7.4)
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2.547301
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Log P
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3.7579012
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Molar Refractivity
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110.5296 cm3
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Polarizability
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42.77459 Å3
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Polar Surface Area
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62.41 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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3.96
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LOG S
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-3.77
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Polar Surface Area
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62.41 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent