5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(2-methoxyethyl)pyrimidine

• ChemBase编号: 848274
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(Cc2cnc(nc2)CCOC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O/c1-25-10-5-19-21-12-17(13-22-19)15-24-8-6-23(7-9-24)14-16-3-2-4-18(20)11-16/h2-4,11-13H,5-10,14-15H2,1H3
• InChIKey: QBAWJAIKKGGAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(2-methoxyethyl)pyrimidine
• IUPAC传统名: 5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-2-(2-methoxyethyl)pyrimidine
• 别名: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-2-(2-methoxyethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31808394
• LogD (pH = 7.4): 1.8806256
• Log P: 2.1480675
• 摩尔折射率: 97.9213 cm^3
• 极化性: 37.291664 Å^3
• 极化表面积: 41.49 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: 0.25
• LOG S: -0.92
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7