3-butyl-1-methyl-4-(1-methyl-1H-indole-4-carbonyl)piperazin-2-one

• ChemBase编号: 550177
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C19H25N3O2/c1-4-5-8-17-19(24)21(3)12-13-22(17)18(23)15-7-6-9-16-14(15)10-11-20(16)2/h6-7,9-11,17H,4-5,8,12-13H2,1-3H3
• InChIKey: OMZSMCBHCZUFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088972
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5209682
• LogD (pH = 7.4): 2.5209682
• Log P: 2.5209682
• 摩尔折射率: 94.8641 cm^3
• 极化性: 37.183807 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.11
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4