4-benzyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 687552
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)11-10-18-8-5-9-20(16-18)24-22(28)26-14-12-25(13-15-26)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3,(H,23,27)(H,24,28)
• InChIKey: IHHNAYYDFLVDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8267672
• LogD (pH = 7.4): 2.2314007
• Log P: 2.3954058
• 摩尔折射率: 112.6813 cm^3
• 极化性: 42.67233 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6