3,4,7-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 607339
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H26N4O2/c1-12-5-6-13(2)17-16(12)14(3)18(22-17)19(25)21-7-4-9-23-10-8-20-15(24)11-23/h5-6,22H,4,7-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: XGIIQQXWYAPVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[3-(3-oxo-1-piperazinyl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.805956
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5035939
• LogD (pH = 7.4): 1.3714608
• Log P: 1.4083855
• 摩尔折射率: 99.8397 cm^3
• 极化性: 38.559025 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5