3-methyl-1-(2-methylpropyl)-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 621632
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1c(C)c2c(n1C)c(C)ccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-13(2)12-23-10-11-24(16(5)20(23)25)21(26)19-15(4)17-9-7-8-14(3)18(17)22(19)6/h7-9,13,16H,10-12H2,1-6H3
• InChIKey: QAKSEOKMEYMXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-(1,3,7-trimethylindole-2-carbonyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.62406
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3004556
• LogD (pH = 7.4): 3.3004556
• Log P: 3.3004556
• 摩尔折射率: 104.8422 cm^3
• 极化性: 40.717415 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3