3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 636504
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C18H25N3O3/c1-12-17(15-10-14(23)4-5-16(15)20(12)3)18(24)21-8-7-19(2)13(11-21)6-9-22/h4-5,10,13,22-23H,6-9,11H2,1-3H3
• InChIKey: OBDLZLGVPRDKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.501791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9383624
• LogD (pH = 7.4): 0.549505
• Log P: 0.76641667
• 摩尔折射率: 94.9216 cm^3
• 极化性: 36.802254 Å^3
• 极化表面积: 68.94 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: 2
• Log P: -0.12
• LOG S: -2.24
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3