ethyl 1-(1,4-dithiepan-6-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 692956
• 分子式: C21H31NO3S2
• 平均质量: 409.60574
• 单一同位素质量: 409.17453586
• SMILES: N1(C2CSCCSC2)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C21H31NO3S2/c1-2-24-20(23)21(10-13-25-19-6-4-3-5-7-19)8-11-22(12-9-21)18-16-26-14-15-27-17-18/h3-7,18H,2,8-17H2,1H3
• InChIKey: SIJKJLZMDAPBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,4-dithiepan-6-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1,4-dithiepan-6-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1,4-dithiepan-6-yl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6371217
• LogD (pH = 7.4): 2.3596334
• Log P: 3.6176476
• 摩尔折射率: 115.5377 cm^3
• 极化性: 45.586685 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.09
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6