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

• ChemBase编号: 861830
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: N1(C(=O)CN(Cc2cnc(nc2)c2ncccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H20FN5O/c22-18-5-3-4-16(10-18)14-27-9-8-26(15-20(27)28)13-17-11-24-21(25-12-17)19-6-1-2-7-23-19/h1-7,10-12H,8-9,13-15H2
• InChIKey: DNFCLRUMXSLTMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0880086
• LogD (pH = 7.4): 2.380754
• Log P: 2.3861156
• 摩尔折射率: 114.7074 cm^3
• 极化性: 40.22217 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.36
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5