{4-[(2-chlorophenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-4-yl}methanol

• ChemBase ID: 449500
• Molecular Formular: C23H25ClN2O
• Molecular Mass: 380.9104
• Monoisotopic Mass: 380.16554111
• SMILES: n1c2c(ccc1CN1CCC(Cc3c(Cl)cccc3)(CC1)CO)cccc2
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(n1)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O/c24-21-7-3-1-6-19(21)15-23(17-27)11-13-26(14-12-23)16-20-10-9-18-5-2-4-8-22(18)25-20/h1-10,27H,11-17H2
• InChIKey: UKZONYUGKGTOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-4-yl}methanol
• Synonyms: [4-(2-chlorobenzyl)-1-(2-quinolinylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.088131
• LogD (pH = 7.4): 3.8438447
• Log P: 4.4928474
• Molar Refractivity: 110.441 cm^3
• Polarizability: 44.508984 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: 4.24
• LOG S: -4.13
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5