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

• ChemBase编号: 394139
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCCC(C1)Cn1ccnc1C)c(n2C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-20(18-11-17(26)6-7-19(18)23(14)3)21(27)25-9-4-5-16(13-25)12-24-10-8-22-15(24)2/h6-8,10-11,16,26H,4-5,9,12-13H2,1-3H3
• InChIKey: YVEIOYNVUADZBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0173222
• LogD (pH = 7.4): 1.7823988
• Log P: 2.029983
• 摩尔折射率: 106.576 cm^3
• 极化性: 40.988453 Å^3
• 极化表面积: 63.29 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: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.03
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 3