6-fluoro-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 669057
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)F)CC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)Cn1cnc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C15H18FN3O2/c1-18-6-4-15(21,5-7-18)9-19-10-17-13-3-2-11(16)8-12(13)14(19)20/h2-3,8,10,21H,4-7,9H2,1H3
• InChIKey: OVBATDYOCARIHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6882033
• LogD (pH = 7.4): -0.98824066
• Log P: 0.35159263
• 摩尔折射率: 79.6455 cm^3
• 极化性: 29.000956 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.82
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2