N'1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 698364
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: C1(CC1)(C(=O)NCc1c(N2CCN(c3c(OC)cccc3)CC2)nccc1)C(=O)N
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C22H27N5O3/c1-30-18-7-3-2-6-17(18)26-11-13-27(14-12-26)19-16(5-4-10-24-19)15-25-21(29)22(8-9-22)20(23)28/h2-7,10H,8-9,11-15H2,1H3,(H2,23,28)(H,25,29)
• InChIKey: KPKZCYHEGORNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.786974
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0238905
• LogD (pH = 7.4): 1.6807976
• Log P: 1.7038188
• 摩尔折射率: 115.0118 cm^3
• 极化性: 43.212414 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.55
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6