N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(4-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 622828
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(c2ccc(cc2)C)CC1)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-7-10-19(11-8-17)25-13-15-26(16-14-25)22(28)24-20-6-4-3-5-18(20)9-12-21(27)23-2/h3-8,10-11H,9,12-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SAMBMONWOPTBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(4-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(4-methylphenyl)piperazine-1-carboxamide
• 别名: N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-4-(4-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Log P: 3.0754743
• 摩尔折射率: 113.6084 cm^3
• 极化性: 42.209213 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.120657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0659714
• LogD (pH = 7.4): 3.0753527

Provided by Chembridge

• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2