3-(propan-2-yl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 706962
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C(C)C)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N3O2/c1-10(2)17-18(23)20-8-9-22(17)19(24)16-13(5)14-11(3)6-7-12(4)15(14)21-16/h6-7,10,17,21H,8-9H2,1-5H3,(H,20,23)
• InChIKey: ZXFKADYRSCCXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.995371
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0097167
• LogD (pH = 7.4): 3.0097167
• Log P: 3.0097167
• 摩尔折射率: 95.3414 cm^3
• 极化性: 37.032925 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.12
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2