ethyl 1-(1,4-dithiepan-6-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 697625
• 分子式: C21H31NO3S2
• 平均质量: 409.60574
• 单一同位素质量: 409.17453586
• SMILES: C1(C(=O)OCC)(CN(C2CSCCSC2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CSCCSC1)CCOc1ccccc1
• InChI: InChI=1S/C21H31NO3S2/c1-2-24-20(23)21(10-12-25-19-7-4-3-5-8-19)9-6-11-22(17-21)18-15-26-13-14-27-16-18/h3-5,7-8,18H,2,6,9-17H2,1H3
• InChIKey: ZXYPIVSTGHBANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1,4-dithiepan-6-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1,4-dithiepan-6-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(1,4-dithiepan-6-yl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45127526
• LogD (pH = 7.4): 1.8854003
• Log P: 3.773555
• 摩尔折射率: 115.3837 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: 4.9
• LOG S: -4.08
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6