3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 641513
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c12c(c(=O)n(cn1)CCN1CC(CC(C1)C)C)cccc2C(F)(F)F
• Canonical SMILES: CC1CC(C)CN(C1)CCn1cnc2c(c1=O)cccc2C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-12-8-13(2)10-23(9-12)6-7-24-11-22-16-14(17(24)25)4-3-5-15(16)18(19,20)21/h3-5,11-13H,6-10H2,1-2H3
• InChIKey: NFZODPDONFRQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(3,5-dimethylpiperidin-1-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): 0.4879105
• LogD (pH = 7.4): 2.2240152
• Log P: 3.4252226
• 摩尔折射率: 92.8741 cm^3
• 极化性: 33.409096 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: 3.74
• LOG S: -4.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3