N-methyl-4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 833214
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C(=O)(c1ccc(N2CCN(CC2)C)cc1)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)N1CCN(CC1)C)C
• InChI: InChI=1S/C16H23N3O/c1-4-9-18(3)16(20)14-5-7-15(8-6-14)19-12-10-17(2)11-13-19/h4-8H,1,9-13H2,2-3H3
• InChIKey: GZSCQHVOSVOHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-methyl-4-(4-methylpiperazin-1-yl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-methyl-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28455147
• LogD (pH = 7.4): 1.4376575
• Log P: 1.9576515
• 摩尔折射率: 84.5712 cm^3
• 极化性: 31.432222 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.11
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4