6-(aminomethyl)-2-(4-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 403187
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN2C(c3ccc(cc3)F)CCCC2)cc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c24-19-10-8-17(9-11-19)21-3-1-2-12-28(21)15-16-4-6-18(7-5-16)23-26-20(14-25)13-22(29)27-23/h4-11,13,21H,1-3,12,14-15,25H2,(H,26,27,29)
• InChIKey: UPAPQEVQGGLZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(4-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(4-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(4-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.262125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3897681
• LogD (pH = 7.4): 0.91273254
• Log P: 2.6639814
• 摩尔折射率: 114.2244 cm^3
• 极化性: 43.096836 Å^3
• 极化表面积: 70.72 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5