{4-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol

• ChemBase ID: 510482
• Molecular Formular: C19H23ClN2O
• Molecular Mass: 330.85172
• Monoisotopic Mass: 330.14989105
• SMILES: N1(Cc2cnccc2)CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O/c20-18-5-3-16(4-6-18)12-19(15-23)7-10-22(11-8-19)14-17-2-1-9-21-13-17/h1-6,9,13,23H,7-8,10-12,14-15H2
• InChIKey: OZSWFCSAEYSBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(4-chlorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-yl}methanol
• Synonyms: [4-(4-chlorobenzyl)-1-(3-pyridinylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20795217
• LogD (pH = 7.4): 1.9682019
• Log P: 3.0360487
• Molar Refractivity: 94.885 cm^3
• Polarizability: 36.95207 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -2.88
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5