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(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
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ChemBase ID:
360420
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Molecular Formular:
C25H30FN3O
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Molecular Mass:
407.5236032
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Monoisotopic Mass:
407.23729082
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SMILES and InChIs
SMILES:
c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(CC1)(CO)CCCc1ccccc1
Canonical SMILES:
OCC1(CCCc2ccccc2)CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
InChI:
InChI=1S/C25H30FN3O/c26-23-10-4-9-21(16-23)24-22(17-27-28-24)18-29-14-12-25(19-30,13-15-29)11-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-10,16-17,30H,5,8,11-15,18-19H2,(H,27,28)
InChIKey:
MRTNRJGXICTMNR-UHFFFAOYSA-N
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Cite this record
CBID:360420 http://www.chembase.cn/molecule-360420.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
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IUPAC Traditional name
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(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
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Synonyms
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[1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol
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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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14.336037
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.9387923
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LogD (pH = 7.4)
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3.6181655
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Log P
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5.0187755
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Molar Refractivity
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120.1071 cm3
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Polarizability
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47.10361 Å3
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Polar Surface Area
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52.15 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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H Acceptors
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3
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H Donor
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2
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Log P
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4.78
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LOG S
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-3.31
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Polar Surface Area
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52.15 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent