2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase ID: 572658
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: N1(c2nccc(C#N)c2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C#N)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN3O/c20-17-3-1-15(2-4-17)12-19(14-24)6-9-23(10-7-19)18-11-16(13-21)5-8-22-18/h1-5,8,11,24H,6-7,9-10,12,14H2
• InChIKey: MQZWHAQFRNHTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• Synonyms: 2-[4-(4-chlorobenzyl)-4-(hydroxymethyl)piperidin-1-yl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6530561
• LogD (pH = 7.4): 3.653247
• Log P: 3.6532495
• Molar Refractivity: 96.806 cm^3
• Polarizability: 36.559227 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.65
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 4