3-(2-methyl-1H-indol-1-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]propanamide

• ChemBase编号: 411649
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C19H26N4O2/c1-15-13-16-5-2-3-6-17(16)23(15)11-7-18(24)20-8-4-10-22-12-9-21-19(25)14-22/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,20,24)(H,21,25)
• InChIKey: CHBHEYZUNMLZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-[3-(3-oxopiperazin-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.228868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41638234
• LogD (pH = 7.4): 0.39707854
• Log P: 0.42877078
• 摩尔折射率: 98.4128 cm^3
• 极化性: 38.9244 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7