ethyl 4-(3-{2-[(3-chloro-4-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 591565
• 分子式: C23H34ClN3O4
• 平均质量: 451.98676
• 单一同位素质量: 451.22378426
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C23H34ClN3O4/c1-3-31-23(29)26-13-10-19(11-14-26)27-12-4-5-17(16-27)6-9-22(28)25-18-7-8-21(30-2)20(24)15-18/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3,(H,25,28)
• InChIKey: KSXFTKWYPRYRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{2-[(3-chloro-4-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{2-[(3-chloro-4-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-{3-[(3-chloro-4-methoxyphenyl)amino]-3-oxopropyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.426273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2544413
• LogD (pH = 7.4): 1.1461877
• Log P: 3.084879
• 摩尔折射率: 123.1089 cm^3
• 极化性: 47.39655 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -6.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5