2-[4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 774781
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C18H25N3O3/c1-12-15-10-14(24-3)4-5-16(15)19-17(12)18(23)21-8-7-20(2)13(11-21)6-9-22/h4-5,10,13,19,22H,6-9,11H2,1-3H3
• InChIKey: JVRLCAWRMYYSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.786546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6222658
• LogD (pH = 7.4): 0.76614845
• Log P: 0.92249584
• 摩尔折射率: 94.2762 cm^3
• 极化性: 36.957096 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.73
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4