N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 395492
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1cc2c(N(CC2)C)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C24H30N4O2/c1-27-12-10-20-15-19(7-8-21(20)27)17-26-23(29)16-22-24(30)25-11-14-28(22)13-9-18-5-3-2-4-6-18/h2-8,15,22H,9-14,16-17H2,1H3,(H,25,30)(H,26,29)
• InChIKey: PKRUTAYVQBDIET-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-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.260828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6909178
• LogD (pH = 7.4): 2.0171874
• Log P: 2.142587
• 摩尔折射率: 119.7892 cm^3
• 极化性: 45.488358 Å^3
• 极化表面积: 64.68 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: 3.61
• LOG S: -2.1
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7