[4-benzyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 398062
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: N1(Cc2cnccc2)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O/c22-16-19(13-17-5-2-1-3-6-17)8-11-21(12-9-19)15-18-7-4-10-20-14-18/h1-7,10,14,22H,8-9,11-13,15-16H2
• InChIKey: BFVRZPQNEYQBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-benzyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-benzyl-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [4-benzyl-1-(3-pyridinylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41705495
• LogD (pH = 7.4): 1.339668
• Log P: 2.432004
• Molar Refractivity: 90.0802 cm^3
• Polarizability: 35.122925 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: 2.14
• LOG S: -2.12
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5