3-[2-(1-ethylpiperidin-4-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 830409
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(=O)c2c(ncn1CCC1CCN(CC1)CC)cc(C(F)(F)F)cc2
• Canonical SMILES: CCN1CCC(CC1)CCn1cnc2c(c1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-2-23-8-5-13(6-9-23)7-10-24-12-22-16-11-14(18(19,20)21)3-4-15(16)17(24)25/h3-4,11-13H,2,5-10H2,1H3
• InChIKey: LSBFRBKHJPGVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-ethylpiperidin-4-yl)ethyl]-7-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-ethylpiperidin-4-yl)ethyl]-7-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(1-ethylpiperidin-4-yl)ethyl]-7-(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): -0.37541047
• LogD (pH = 7.4): 0.8144297
• Log P: 3.037096
• 摩尔折射率: 93.4655 cm^3
• 极化性: 33.407967 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: 3.2
• LOG S: -4.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4