1,2-dimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-indol-5-ol

• ChemBase编号: 471440
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCN(CC1)Cc1ncccc1C)c(n2C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-5-4-8-23-19(15)14-25-9-11-26(12-10-25)22(28)21-16(2)24(3)20-7-6-17(27)13-18(20)21/h4-8,13,27H,9-12,14H2,1-3H3
• InChIKey: RNKCFGKZGVMVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}indol-5-ol
• 别名: 1,2-dimethyl-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.499731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8441837
• LogD (pH = 7.4): 2.4192665
• Log P: 2.4384859
• 摩尔折射率: 111.0684 cm^3
• 极化性: 42.96707 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.85
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3