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

• ChemBase编号: 502332
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(C1C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H30N4O2/c1-14(25)23-9-11-24(12-10-23)17-15(7-6-8-21-17)13-22-18(26)16-19(2,3)20(16,4)5/h6-8,16H,9-13H2,1-5H3,(H,22,26)
• InChIKey: JCUGLITZMKKZQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.509023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7508464
• LogD (pH = 7.4): 1.4076145
• Log P: 1.4306324
• 摩尔折射率: 102.3283 cm^3
• 极化性: 39.15265 Å^3
• 极化表面积: 65.54 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: 0.94
• LOG S: -2.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4