3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 751281
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: c1(=O)c2c(ncn1CCCN1C(CO)CCCC1)cc(C(F)(F)F)cc2
• Canonical SMILES: OCC1CCCCN1CCCn1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c19-18(20,21)13-5-6-15-16(10-13)22-12-24(17(15)26)9-3-8-23-7-2-1-4-14(23)11-25/h5-6,10,12,14,25H,1-4,7-9,11H2
• InChIKey: IYWFXZFKEMVVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-7-(trifluoromethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.112716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9858087
• LogD (pH = 7.4): 0.6763471
• Log P: 2.1249018
• 摩尔折射率: 94.7588 cm^3
• 极化性: 34.09419 Å^3
• 极化表面积: 56.14 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5