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

• ChemBase编号: 421788
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2NC(=O)CC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C22H27N5O3/c1-30-19-7-3-2-6-18(19)26-11-13-27(14-12-26)21-16(5-4-10-23-21)15-24-22(29)17-8-9-20(28)25-17/h2-7,10,17H,8-9,11-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: YCWOSENFIVJORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.303932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.63700634
• LogD (pH = 7.4): 1.2938609
• Log P: 1.3169343
• 摩尔折射率: 115.0163 cm^3
• 极化性: 43.212414 Å^3
• 极化表面积: 86.8 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: 0.77
• LOG S: -3.12
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5