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

• ChemBase编号: 524230
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(N2CCN(CC2)C)nccc1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-22(2)17-23(22,19-9-5-4-6-10-19)21(28)25-16-18-8-7-11-24-20(18)27-14-12-26(3)13-15-27/h4-11H,12-17H2,1-3H3,(H,25,28)
• InChIKey: FGUZHRRKMGNIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: 2,2-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.463959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3110082
• LogD (pH = 7.4): 2.99733
• Log P: 3.3064902
• 摩尔折射率: 113.6294 cm^3
• 极化性: 43.543736 Å^3
• 极化表面积: 48.47 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: 2.44
• LOG S: -4.04
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5