ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate

• ChemBase编号: 860388
• 分子式: C20H27F2NO2S2
• 平均质量: 415.5606864
• 单一同位素质量: 415.14512755
• SMILES: C1(C(=O)OCC)(CN(C2CSCCSC2)CCC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CSCCSC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H27F2NO2S2/c1-2-25-19(24)20(11-15-4-5-16(21)10-18(15)22)6-3-7-23(14-20)17-12-26-8-9-27-13-17/h4-5,10,17H,2-3,6-9,11-14H2,1H3
• InChIKey: ROLSIBISDSOXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1,4-dithiepan-6-yl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(1,4-dithiepan-6-yl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2791337
• LogD (pH = 7.4): 2.9882834
• Log P: 4.29529
• 摩尔折射率: 109.7229 cm^3
• 极化性: 42.41731 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: 4.97
• LOG S: -3.86
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4