1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 672628
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H27N3OS/c1-2-22-13-10-21-19(22)15-8-11-23(12-9-15)20(24)18-14-16-6-4-3-5-7-17(16)25-18/h10,13-15H,2-9,11-12H2,1H3
• InChIKey: QBEIRXZXSMMHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3856564
• LogD (pH = 7.4): 4.037362
• Log P: 4.068163
• 摩尔折射率: 102.678 cm^3
• 极化性: 38.636356 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3