ethyl 1-[(4-chlorophenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 763942
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)Cl)CC1CCCCO1
• InChI: InChI=1S/C21H29ClN2O4/c1-2-27-19(25)21(15-18-5-3-4-14-28-18)10-12-24(13-11-21)20(26)23-17-8-6-16(22)7-9-17/h6-9,18H,2-5,10-15H2,1H3,(H,23,26)
• InChIKey: DAYGRNQZQKCIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-chlorophenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-chlorophenyl)carbamoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(4-chlorophenyl)amino]carbonyl}-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.387667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6217842
• LogD (pH = 7.4): 3.6217837
• Log P: 3.6217842
• 摩尔折射率: 109.6896 cm^3
• 极化性: 42.18873 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4