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2-(3-fluorophenyl)-N-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
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ChemBase ID:
420176
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Molecular Formular:
C26H29FN4O
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Molecular Mass:
432.5330632
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Monoisotopic Mass:
432.23253979
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SMILES and InChIs
SMILES:
N1(c2ccc(NC(=O)Cc3cc(F)ccc3)cc2)CCC(CC1)NCCc1cnccc1
Canonical SMILES:
O=C(Cc1cccc(c1)F)Nc1ccc(cc1)N1CCC(CC1)NCCc1cccnc1
InChI:
InChI=1S/C26H29FN4O/c27-22-5-1-3-21(17-22)18-26(32)30-24-6-8-25(9-7-24)31-15-11-23(12-16-31)29-14-10-20-4-2-13-28-19-20/h1-9,13,17,19,23,29H,10-12,14-16,18H2,(H,30,32)
InChIKey:
DADNHYGBNXDXRV-UHFFFAOYSA-N
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Cite this record
CBID:420176 http://www.chembase.cn/molecule-420176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-fluorophenyl)-N-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
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IUPAC Traditional name
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2-(3-fluorophenyl)-N-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
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Synonyms
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2-(3-fluorophenyl)-N-[4-(4-{[2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide
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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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15.492907
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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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LogD (pH = 5.5)
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0.5059181
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LogD (pH = 7.4)
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1.2288965
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Log P
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3.735262
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Molar Refractivity
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127.655 cm3
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Polarizability
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47.895275 Å3
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Polar Surface Area
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57.26 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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true
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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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2.96
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LOG S
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-6.19
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Polar Surface Area
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57.26 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