[4-(3-phenylpropyl)-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 855448
• Molecular Formular: C25H30N2O
• Molecular Mass: 374.5185
• Monoisotopic Mass: 374.23581359
• SMILES: n1c2c(ccc1CN1CCC(CC1)(CO)CCCc1ccccc1)cccc2
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H30N2O/c28-20-25(14-6-9-21-7-2-1-3-8-21)15-17-27(18-16-25)19-23-13-12-22-10-4-5-11-24(22)26-23/h1-5,7-8,10-13,28H,6,9,14-20H2
• InChIKey: UCIKFUGNRYBHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-phenylpropyl)-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(3-phenylpropyl)-1-(quinolin-2-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [4-(3-phenylpropyl)-1-(2-quinolinylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.309798
• LogD (pH = 7.4): 4.0740447
• Log P: 4.7779403
• Molar Refractivity: 114.8382 cm^3
• Polarizability: 46.41095 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -4.74
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7