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

• ChemBase编号: 419220
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)Nc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C21H26N4O3/c1-22-20(27)16-7-4-8-19(13-16)23-21(28)25-11-9-24(10-12-25)14-17-5-2-3-6-18(17)15-26/h2-8,13,26H,9-12,14-15H2,1H3,(H,22,27)(H,23,28)
• InChIKey: PIHVWLVVDYLDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.007780763
• LogD (pH = 7.4): 1.1266731
• Log P: 1.203322
• 摩尔折射率: 110.8448 cm^3
• 极化性: 41.230057 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.56
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5