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

• ChemBase编号: 558889
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C1(C(=O)NCc2c(N3CCN(c4c(OC)cccc4)CC3)nccc2)(CC1)N
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1(N)CC1
• InChI: InChI=1S/C21H27N5O2/c1-28-18-7-3-2-6-17(18)25-11-13-26(14-12-25)19-16(5-4-10-23-19)15-24-20(27)21(22)8-9-21/h2-7,10H,8-9,11-15,22H2,1H3,(H,24,27)
• InChIKey: GXODKUDXRAWAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5119464
• LogD (pH = 7.4): 0.8034516
• Log P: 1.7528402
• 摩尔折射率: 110.1829 cm^3
• 极化性: 41.67102 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 0.12
• LOG S: -3.39
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6