1-[2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 787377
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)CCC1)CCC1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C23H30N4O2/c1-29-21-6-4-20(5-7-21)23-24-15-19(16-25-23)17-26-12-8-18(9-13-26)10-14-27-11-2-3-22(27)28/h4-7,15-16,18H,2-3,8-14,17H2,1H3
• InChIKey: QPDXJOYRGMYUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.46402687
• LogD (pH = 7.4): 1.3163769
• Log P: 2.4378033
• 摩尔折射率: 125.2529 cm^3
• 极化性: 44.7055 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7