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

• ChemBase编号: 838998
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CSCCSC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31NO3S2/c1-3-25-20(23)21(13-17-6-4-7-19(12-17)24-2)8-5-9-22(16-21)18-14-26-10-11-27-15-18/h4,6-7,12,18H,3,5,8-11,13-16H2,1-2H3
• InChIKey: RHDAHQGRKIMVQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54780906
• LogD (pH = 7.4): 2.013121
• Log P: 3.8522148
• 摩尔折射率: 115.7533 cm^3
• 极化性: 45.583965 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4