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

• ChemBase编号: 628185
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)(F)F)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C20H25F2N3O/c1-2-3-4-17-13-18(26)24-19(23-17)16-7-5-15(6-8-16)14-25-11-9-20(21,22)10-12-25/h5-8,13H,2-4,9-12,14H2,1H3,(H,23,24,26)
• InChIKey: BAYIKPREXBNXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5433465
• LogD (pH = 7.4): 3.2946448
• Log P: 3.706554
• 摩尔折射率: 99.7106 cm^3
• 极化性: 37.256405 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6