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

• ChemBase编号: 720751
• 分子式: C21H25F2N3O
• 平均质量: 373.4395064
• 单一同位素质量: 373.19656888
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1cc(CN2CC(F)(F)CCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCCC(C1)(F)F)C1CCCC1
• InChI: InChI=1S/C21H25F2N3O/c22-21(23)9-4-10-26(14-21)13-15-5-3-8-17(11-15)20-24-18(12-19(27)25-20)16-6-1-2-7-16/h3,5,8,11-12,16H,1-2,4,6-7,9-10,13-14H2,(H,24,25,27)
• InChIKey: VBURJZYZCPHNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.5

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.569171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3434994
• LogD (pH = 7.4): 3.647753
• Log P: 3.6792054
• 摩尔折射率: 103.0968 cm^3
• 极化性: 38.372505 Å^3
• 极化表面积: 44.7 Å^2