ethyl 4-[(4-chlorophenyl)methyl]-1-(1-methylazepane-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 533369
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C1N(C)CCCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCCCN1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H33ClN2O3/c1-3-29-22(28)23(17-18-8-10-19(24)11-9-18)12-15-26(16-13-23)21(27)20-7-5-4-6-14-25(20)2/h8-11,20H,3-7,12-17H2,1-2H3
• InChIKey: UUHZMHSFRCELPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-methylazepane-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-methylazepane-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(1-methyl-2-azepanyl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2927868
• LogD (pH = 7.4): 3.0512316
• Log P: 4.129698
• 摩尔折射率: 116.078 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -2.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4