ethyl 1-(tert-butylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 755907
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)NC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)NC(C)(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-5-26-17(24)20(14-15-6-8-16(21)9-7-15)10-12-23(13-11-20)18(25)22-19(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,22,25)
• InChIKey: QITMPWGOZRVBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(tert-butylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(tert-butylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(tert-butylamino)carbonyl]-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.901354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6753979
• LogD (pH = 7.4): 3.6753983
• Log P: 3.6753983
• 摩尔折射率: 103.5397 cm^3
• 极化性: 40.3685 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: 3.97
• LOG S: -5.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4