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

• ChemBase编号: 470490
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H34ClN3O3/c1-2-30-23(29)26-14-11-20(12-15-26)27-13-5-6-18(17-27)9-10-22(28)25-16-19-7-3-4-8-21(19)24/h3-4,7-8,18,20H,2,5-6,9-17H2,1H3,(H,25,28)
• InChIKey: RDYLDIRXHHVNHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.185093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38986546
• LogD (pH = 7.4): 1.0107636
• Log P: 2.9494548
• 摩尔折射率: 119.6999 cm^3
• 极化性: 46.689816 Å^3
• 极化表面积: 61.88 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: 3.62
• LOG S: -5.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6