ethyl 4-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 711434
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC2)(CO)CCCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C23H36N2O3/c1-2-28-22(27)25-15-10-21(11-16-25)24-17-13-23(19-26,14-18-24)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,21,26H,2,6,9-19H2,1H3
• InChIKey: VCHWHYWEQPCONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(hydroxymethyl)-4-(3-phenylpropyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.105744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28077045
• LogD (pH = 7.4): 1.1484412
• Log P: 3.04414
• 摩尔折射率: 112.921 cm^3
• 极化性: 44.147858 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6