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

• ChemBase编号: 508471
• 分子式: C16H29NO3S2
• 平均质量: 347.53636
• 单一同位素质量: 347.15888579
• SMILES: N1(C2CSCCSC2)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C1CSCCSC1)C(=O)OCC
• InChI: InChI=1S/C16H29NO3S2/c1-3-20-15(18)16(6-9-19-2)4-7-17(8-5-16)14-12-21-10-11-22-13-14/h14H,3-13H2,1-2H3
• InChIKey: GCMRMOBMAMSPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0539036
• LogD (pH = 7.4): 0.66860807
• Log P: 1.9266225
• 摩尔折射率: 96.029 cm^3
• 极化性: 37.854465 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: 2.01
• LOG S: -2.22
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4