ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(dimethylcarbamoyl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 661341
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: C1(CN(C(=O)CCC(=O)N(C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC(=O)N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN2O4/c1-4-28-20(27)21(14-16-7-5-8-17(22)13-16)11-6-12-24(15-21)19(26)10-9-18(25)23(2)3/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3
• InChIKey: KUQOTEVKLIIDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(dimethylcarbamoyl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(dimethylcarbamoyl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[4-(dimethylamino)-4-oxobutanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3524876
• LogD (pH = 7.4): 2.3524878
• Log P: 2.3524878
• 摩尔折射率: 108.5156 cm^3
• 极化性: 42.307217 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 3.6
• LOG S: -3.28
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6