6,7-difluoro-3-[(1-methylpiperidin-2-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 532495
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)F)F)CC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1Cn1cnc2c(c1=O)cc(c(c2)F)F
• InChI: InChI=1S/C15H17F2N3O/c1-19-5-3-2-4-10(19)8-20-9-18-14-7-13(17)12(16)6-11(14)15(20)21/h6-7,9-10H,2-5,8H2,1H3
• InChIKey: XMHXQWDMERYDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-difluoro-3-[(1-methylpiperidin-2-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6,7-difluoro-3-[(1-methylpiperidin-2-yl)methyl]quinazolin-4-one
• 别名: 6,7-difluoro-3-[(1-methylpiperidin-2-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21824561
• LogD (pH = 7.4): 1.5336674
• Log P: 2.1625996
• 摩尔折射率: 78.0602 cm^3
• 极化性: 28.079342 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2