3-butyl-4-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 745775
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C20H27N3O3/c1-5-6-7-16-19(24)21(2)10-11-23(16)20(25)18-12-14-8-9-15(26-4)13-17(14)22(18)3/h8-9,12-13,16H,5-7,10-11H2,1-4H3
• InChIKey: OQUGPRAHPILHAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(6-methoxy-1-methylindole-2-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.087149
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283298
• LogD (pH = 7.4): 2.283298
• Log P: 2.283298
• 摩尔折射率: 101.2048 cm^3
• 极化性: 39.698524 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5