[1-(naphthalene-1-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase ID: 341218
• Molecular Formular: C25H27NO2
• Molecular Mass: 373.48738
• Monoisotopic Mass: 373.20417911
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC1(CCc2ccccc2)CCN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H27NO2/c27-19-25(14-13-20-7-2-1-3-8-20)15-17-26(18-16-25)24(28)23-12-6-10-21-9-4-5-11-22(21)23/h1-12,27H,13-19H2
• InChIKey: AGOYHZRSDZXXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(naphthalene-1-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(naphthalene-1-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• Synonyms: [1-(1-naphthoyl)-4-(2-phenylethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.440317
• LogD (pH = 7.4): 4.4403176
• Log P: 4.4403176
• Molar Refractivity: 113.6174 cm^3
• Polarizability: 44.877056 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.97
• LOG S: -5.77
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5