ethyl 4-[(4-chlorophenyl)methyl]-1-(1-ethylpiperidine-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 337284
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: C(=O)(C1CN(CCC1)CC)N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCN(C1)CC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H33ClN2O3/c1-3-25-13-5-6-19(17-25)21(27)26-14-11-23(12-15-26,22(28)29-4-2)16-18-7-9-20(24)10-8-18/h7-10,19H,3-6,11-17H2,1-2H3
• InChIKey: YLNJHQHDZKABAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-ethylpiperidine-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-ethylpiperidine-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(1-ethyl-3-piperidinyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 0.3996556
• LogD (pH = 7.4): 1.8171583
• Log P: 3.7306492
• 摩尔折射率: 116.4816 cm^3
• 极化性: 45.543743 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 3.96
• LOG S: -2.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0