(3-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol

• ChemBase编号: 654335
• 分子式: C26H28N2O2
• 平均质量: 400.51272
• 单一同位素质量: 400.21507815
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H28N2O2/c29-19-22-7-4-8-23(17-22)25-12-11-24(18-27-25)26(30)28-15-13-21(14-16-28)10-9-20-5-2-1-3-6-20/h1-8,11-12,17-18,21,29H,9-10,13-16,19H2
• InChIKey: AAPLQNVNUBZPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol
• IUPAC传统名: (3-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)methanol
• 别名: [3-(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.906328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.478346
• LogD (pH = 7.4): 4.4796023
• Log P: 4.479618
• 摩尔折射率: 120.3406 cm^3
• 极化性: 47.40017 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6