3-[2-(1-methylpiperidin-2-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 718263
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c12c(c(=O)n(cn1)CCC1N(C)CCCC1)cccc2C(F)(F)F
• Canonical SMILES: CN1CCCCC1CCn1cnc2c(c1=O)cccc2C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-9-3-2-5-12(22)8-10-23-11-21-15-13(16(23)24)6-4-7-14(15)17(18,19)20/h4,6-7,11-12H,2-3,5,8-10H2,1H3
• InChIKey: MGNOFUIBXBONHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpiperidin-2-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-methylpiperidin-2-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(1-methylpiperidin-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): -0.37747404
• LogD (pH = 7.4): 1.2236507
• Log P: 2.8150039
• 摩尔折射率: 88.4665 cm^3
• 极化性: 31.588924 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.35
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3