1-(4-methoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 610331
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(CC1)(C(=O)NCc1c(N2CCN(CC2)C)nccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C22H28N4O2/c1-25-12-14-26(15-13-25)20-17(4-3-11-23-20)16-24-21(27)22(9-10-22)18-5-7-19(28-2)8-6-18/h3-8,11H,9-10,12-16H2,1-2H3,(H,24,27)
• InChIKey: ZFZDAYRBKUNZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.229209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56627077
• LogD (pH = 7.4): 2.2525926
• Log P: 2.5617526
• 摩尔折射率: 111.0689 cm^3
• 极化性: 42.36661 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6