{1-[(6-chloroquinolin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase ID: 863842
• Molecular Formular: C24H27ClN2O
• Molecular Mass: 394.93698
• Monoisotopic Mass: 394.18119117
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)ccc(c2)Cl)CCc1ccccc1
• InChI: InChI=1S/C24H27ClN2O/c25-21-8-10-23-20(15-21)7-9-22(26-23)16-27-14-4-12-24(17-27,18-28)13-11-19-5-2-1-3-6-19/h1-3,5-10,15,28H,4,11-14,16-18H2
• InChIKey: VMRSRYPFHSDYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(6-chloroquinolin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(6-chloroquinolin-2-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(6-chloro-2-quinolinyl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6737902
• LogD (pH = 7.4): 4.431743
• Log P: 5.0933237
• Molar Refractivity: 114.888 cm^3
• Polarizability: 46.355965 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -5.03
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6