3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 492483
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c12c(c(=O)n(cn1)CCC1N(C(C)C)CCCC1)cccc2C(F)(F)F
• Canonical SMILES: CC(N1CCCCC1CCn1cnc2c(c1=O)cccc2C(F)(F)F)C
• InChI: InChI=1S/C19H24F3N3O/c1-13(2)25-10-4-3-6-14(25)9-11-24-12-23-17-15(18(24)26)7-5-8-16(17)19(20,21)22/h5,7-8,12-14H,3-4,6,9-11H2,1-2H3
• InChIKey: BETMXTJHKJGHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]-8-(trifluoromethyl)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): 0.20426086
• LogD (pH = 7.4): 1.4925
• Log P: 3.5883868
• 摩尔折射率: 97.6339 cm^3
• 极化性: 35.231503 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4