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

• ChemBase编号: 670663
• 分子式: C20H29NO2S2
• 平均质量: 379.57976
• 单一同位素质量: 379.16397117
• SMILES: C1(C(=O)OCC)(CN(C2CSCCSC2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CSCCSC1)Cc1ccccc1
• InChI: InChI=1S/C20H29NO2S2/c1-2-23-19(22)20(13-17-7-4-3-5-8-17)9-6-10-21(16-20)18-14-24-11-12-25-15-18/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: LTPMXWOFZNRGTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.0098863
• 摩尔折射率: 109.2901 cm^3
• 极化性: 43.071674 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.67098725
• LogD (pH = 7.4): 2.0724947

Provided by Chembridge

• Log P: 4.69
• LOG S: -3.5
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0