N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 521073
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C(C(=O)N(CC#Cc1ccccc1)CCCC)C1N(CCN(C1)C)C
• Canonical SMILES: CCCCN(C(=O)CC1CN(C)CCN1C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-4-5-13-24(14-9-12-19-10-7-6-8-11-19)21(25)17-20-18-22(2)15-16-23(20)3/h6-8,10-11,20H,4-5,13-18H2,1-3H3
• InChIKey: QTWZLGMPEHNETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-butyl-2-(1,4-dimethylpiperazin-2-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08716615
• LogD (pH = 7.4): 1.8372115
• Log P: 2.9746778
• 摩尔折射率: 102.2261 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8