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

• ChemBase编号: 767877
• 分子式: C21H31NO3S2
• 平均质量: 409.60574
• 单一同位素质量: 409.17453586
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(C2CSCCSC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CSCCSC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31NO3S2/c1-3-25-20(23)21(14-17-5-4-6-19(13-17)24-2)7-9-22(10-8-21)18-15-26-11-12-27-16-18/h4-6,13,18H,3,7-12,14-16H2,1-2H3
• InChIKey: UCDIMYLJIZJLCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.659147
• LogD (pH = 7.4): 2.3593814
• Log P: 3.6963074
• 摩尔折射率: 115.9073 cm^3
• 极化性: 45.583973 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: 3.73
• LOG S: -3.6
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4