N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 791118
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(CC1)(C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17(27)25-12-14-26(15-13-25)20-18(6-5-11-23-20)16-24-21(28)22(9-10-22)19-7-3-2-4-8-19/h2-8,11H,9-10,12-16H2,1H3,(H,24,28)
• InChIKey: WTMJDGNCAFLKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.273392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2665339
• LogD (pH = 7.4): 1.9233005
• Log P: 1.9463183
• 摩尔折射率: 108.8769 cm^3
• 极化性: 41.37374 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5