1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-one

• ChemBase编号: 594439
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-16-5-4-6-18(11-16)21-22-12-17(13-23-21)14-24-9-10-25(20(26)15-24)19-7-2-3-8-19/h4-6,11-13,19H,2-3,7-10,14-15H2,1H3
• InChIKey: CSXONLSPDNFNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7815459
• LogD (pH = 7.4): 3.12918
• Log P: 3.136027
• 摩尔折射率: 113.8617 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4