ethyl 1-(tert-butylcarbamoyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 701179
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C1(CN(C(=O)NC(C)(C)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NC(C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-5-26-17(24)20(13-15-8-6-9-16(21)12-15)10-7-11-23(14-20)18(25)22-19(2,3)4/h6,8-9,12H,5,7,10-11,13-14H2,1-4H3,(H,22,25)
• InChIKey: GKACKPASGCJOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(tert-butylcarbamoyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(tert-butylcarbamoyl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(tert-butylamino)carbonyl]-3-(3-chlorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.578343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8313053
• LogD (pH = 7.4): 3.8313057
• Log P: 3.8313057
• 摩尔折射率: 103.3857 cm^3
• 极化性: 40.3689 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4