12-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 691965
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c12sc3c(c1CCNC2=O)cc(C(=O)N1CCC(c2ncc[nH]2)CC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCNC(=O)c1s2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H20N4O2S/c25-19-17-14(3-6-23-19)15-11-13(1-2-16(15)27-17)20(26)24-9-4-12(5-10-24)18-21-7-8-22-18/h1-2,7-8,11-12H,3-6,9-10H2,(H,21,22)(H,23,25)
• InChIKey: WIVYRGLYAJPGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.86823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89994836
• LogD (pH = 7.4): 1.6229572
• Log P: 1.6682042
• 摩尔折射率: 104.5304 cm^3
• 极化性: 40.02652 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2