[4-(2-phenoxyethyl)-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 519672
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: n1c2c(ccc1CN1CCC(CC1)(CO)CCOc1ccccc1)cccc2
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H28N2O2/c27-19-24(14-17-28-22-7-2-1-3-8-22)12-15-26(16-13-24)18-21-11-10-20-6-4-5-9-23(20)25-21/h1-11,27H,12-19H2
• InChIKey: TVGNDAIKSZSKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenoxyethyl)-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenoxyethyl)-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [4-(2-phenoxyethyl)-1-(2-quinolinylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2830364
• LogD (pH = 7.4): 3.0328946
• Log P: 3.652472
• Molar Refractivity: 111.7298 cm^3
• Polarizability: 45.270866 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.47
• LOG S: -4.01
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7