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

• ChemBase编号: 691933
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3cc(Cl)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H27ClN2O3/c1-2-26-20(25)22-11-8-18(9-12-22)23-10-4-6-16(14-23)19(24)15-5-3-7-17(21)13-15/h3,5,7,13,16,18H,2,4,6,8-12,14H2,1H3
• InChIKey: QWJSOXKQHWJWRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.345404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22530067
• LogD (pH = 7.4): 1.9914612
• Log P: 3.0072708
• 摩尔折射率: 102.9324 cm^3
• 极化性: 40.012497 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.93
• LOG S: -5.48
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3