6-(difluoromethyl)-2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 791806
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN2CC(CO)(CCC2)C)cccc1
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-19(12-25)7-4-8-24(11-19)10-13-5-2-3-6-14(13)18-22-15(17(20)21)9-16(26)23-18/h2-3,5-6,9,17,25H,4,7-8,10-12H2,1H3,(H,22,23,26)
• InChIKey: QADQDWOOQIWLIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.289664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1242976
• LogD (pH = 7.4): 0.5474922
• Log P: 1.2540128
• 摩尔折射率: 96.9802 cm^3
• 极化性: 36.08265 Å^3
• 极化表面积: 64.93 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: 0.78
• LOG S: -2.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4