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

• ChemBase编号: 696032
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1cc(CN2CCC(CC2)F)ccc1
• Canonical SMILES: FC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C22H21F2N3O/c23-18-6-4-16(5-7-18)20-13-21(28)26-22(25-20)17-3-1-2-15(12-17)14-27-10-8-19(24)9-11-27/h1-7,12-13,19H,8-11,14H2,(H,25,26,28)
• InChIKey: HAZXOSCKJNVPPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.755884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18711662
• LogD (pH = 7.4): 1.9313427
• Log P: 2.3458247
• 摩尔折射率: 106.4946 cm^3
• 极化性: 39.493565 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.21
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4