N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 548205
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2NC(=O)CC2)cccn1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-5-2-3-7-19(16)26-11-13-27(14-12-26)21-17(6-4-10-23-21)15-24-22(29)18-8-9-20(28)25-18/h2-7,10,18H,8-9,11-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: SFWRUPVFQXJVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-5-oxoprolinamide

理论计算性质

JChem

• Acid pKa: 11.303973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3052639
• LogD (pH = 7.4): 1.9649106
• Log P: 1.988027
• 摩尔折射率: 113.5943 cm^3
• 极化性: 42.444546 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 1.25
• LOG S: -3.26
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5