ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(diethylamino)acetyl]piperidine-4-carboxylate

• ChemBase编号: 366309
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: N1(C(=O)CN(CC)CC)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN(CC)CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN2O3/c1-4-23(5-2)16-19(25)24-13-11-21(12-14-24,20(26)27-6-3)15-17-7-9-18(22)10-8-17/h7-10H,4-6,11-16H2,1-3H3
• InChIKey: XUFIMCAWMOXPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(diethylamino)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(diethylamino)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(N,N-diethylglycyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8252302
• LogD (pH = 7.4): 2.593815
• Log P: 3.3364224
• 摩尔折射率: 109.0869 cm^3
• 极化性: 42.590347 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4