2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 437650
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(=O)(N(CC(C)C)CC#Cc1ccccc1)C(N1CCN(CC1)C)C
• Canonical SMILES: CC(CN(C(=O)C(N1CCN(CC1)C)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O/c1-18(2)17-24(12-8-11-20-9-6-5-7-10-20)21(25)19(3)23-15-13-22(4)14-16-23/h5-7,9-10,18-19H,12-17H2,1-4H3
• InChIKey: LGDNTSISUDCCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: 2-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-isobutyl-2-(4-methylpiperazin-1-yl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0201579
• LogD (pH = 7.4): 2.714961
• Log P: 3.1670663
• 摩尔折射率: 102.221 cm^3
• 极化性: 40.401367 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.42
• LOG S: -3.76
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7