1-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}piperidin-4-ol

• ChemBase编号: 818236
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-22-12-16-26(17-13-22)23-9-8-21(18-25-23)24(29)27-14-10-20(11-15-27)7-6-19-4-2-1-3-5-19/h1-5,8-9,18,20,22,28H,6-7,10-17H2
• InChIKey: RPHNFZHQGXWFMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.147343
• LogD (pH = 7.4): 3.2332318
• Log P: 3.2344534
• 摩尔折射率: 117.2269 cm^3
• 极化性: 44.18047 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.46
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5