ethyl 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-4-carboxylate

• ChemBase编号: 493095
• 分子式: C20H28ClNO2S2
• 平均质量: 414.02482
• 单一同位素质量: 413.12499882
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(C2CSCCSC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CSCCSC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClNO2S2/c1-2-24-19(23)20(13-16-3-5-17(21)6-4-16)7-9-22(10-8-20)18-14-25-11-12-26-15-18/h3-6,18H,2,7-15H2,1H3
• InChIKey: LNWDLINPEWPOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(1,4-dithiepan-6-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4173381
• LogD (pH = 7.4): 3.1159947
• Log P: 4.458023
• 摩尔折射率: 114.2489 cm^3
• 极化性: 44.928837 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.33
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4