ethyl 1-{1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl}piperidine-4-carboxylate

• ChemBase编号: 618321
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1(C(=O)CCC(N2CCC(C(=O)OCC)CC2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCC(=O)N(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN2O3/c1-2-27-21(26)16-9-12-23(13-10-16)18-7-8-20(25)24(14-11-18)15-17-5-3-4-6-19(17)22/h3-6,16,18H,2,7-15H2,1H3
• InChIKey: DFNKKKSASXXYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1-[1-(2-chlorobenzyl)-7-oxo-4-azepanyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48679402
• LogD (pH = 7.4): 1.1304333
• Log P: 2.6867685
• 摩尔折射率: 107.0263 cm^3
• 极化性: 41.869385 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: 2.05
• LOG S: -3.65
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4