N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 410178
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(N(CC2)C)cc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1ccc2c(c1)CCN2C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)13-24-9-7-21-20(26)18(24)11-19(25)22-12-15-4-5-17-16(10-15)6-8-23(17)3/h4-5,10,14,18H,6-9,11-13H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: HFOBIXXOVZCXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.281916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61484736
• LogD (pH = 7.4): 1.0297344
• Log P: 1.3737557
• 摩尔折射率: 104.1658 cm^3
• 极化性: 39.653637 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -0.95
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5