3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 507547
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC(C1)c1ncc[nH]1)c(n2C)C
• InChI: InChI=1S/C19H22N4O2/c1-12-17(15-10-14(24)5-6-16(15)22(12)2)19(25)23-9-3-4-13(11-23)18-20-7-8-21-18/h5-8,10,13,24H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: ZGNSDSPRUPCJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol
• IUPAC传统名: 3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dimethylindol-5-ol
• 别名: 3-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,2-dimethyl-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.49981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1638141
• LogD (pH = 7.4): 1.8737328
• Log P: 1.9198767
• 摩尔折射率: 97.0813 cm^3
• 极化性: 37.3811 Å^3
• 极化表面积: 74.15 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: 0.43
• LOG S: -1.46
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 2