N-[4-(dimethylcarbamoyl)-2-methylphenyl]-4-(prop-2-en-1-yl)piperazine-1-carboxamide

• ChemBase编号: 350095
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C(=O)(N1CCN(CC1)CC=C)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: C=CCN1CCN(CC1)C(=O)Nc1ccc(cc1C)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2/c1-5-8-21-9-11-22(12-10-21)18(24)19-16-7-6-15(13-14(16)2)17(23)20(3)4/h5-7,13H,1,8-12H2,2-4H3,(H,19,24)
• InChIKey: KIMVMEBRAIKNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(dimethylcarbamoyl)-2-methylphenyl]-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[4-(dimethylcarbamoyl)-2-methylphenyl]-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• 别名: 4-allyl-N-{4-[(dimethylamino)carbonyl]-2-methylphenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52096623
• LogD (pH = 7.4): 1.6408813
• Log P: 1.714546
• 摩尔折射率: 98.5169 cm^3
• 极化性: 36.228237 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.21
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4