1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 622131
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H37N3O2/c28-23-11-17-26(18-12-23)24(29)21-7-4-13-27(19-21)22-9-15-25(16-10-22)14-8-20-5-2-1-3-6-20/h1-3,5-6,21-23,28H,4,7-19H2
• InChIKey: PVIVCXHNCGFNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.013602
• LogD (pH = 7.4): -1.6058154
• Log P: 1.4175972
• 摩尔折射率: 118.3746 cm^3
• 极化性: 46.100098 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.16
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5