1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 568527
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C21H26N4O/c1-16-5-2-6-18(11-16)21-22-12-17(13-23-21)14-24-9-3-7-19(15-24)25-10-4-8-20(25)26/h2,5-6,11-13,19H,3-4,7-10,14-15H2,1H3
• InChIKey: JACHLJIZMYTRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -3.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.29

JChem

• 摩尔折射率: 114.1141 cm^3
• 极化性: 40.279114 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61937803
• LogD (pH = 7.4): 2.315717
• Log P: 2.7606287