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

• ChemBase编号: 574597
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1cc2c(s1)CCCCC2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H23N3OS/c22-18(16-12-14-4-2-1-3-5-15(14)23-16)21-10-6-13(7-11-21)17-19-8-9-20-17/h8-9,12-13H,1-7,10-11H2,(H,19,20)
• InChIKey: CDUMZXRUDCBFMH-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-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-(1H-imidazol-2-yl)piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.719423
• LogD (pH = 7.4): 3.442432
• Log P: 3.4876788
• 摩尔折射率: 93.0327 cm^3
• 极化性: 35.039856 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.09
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2