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

• ChemBase编号: 348308
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c12c(c(=O)n(cn1)CCC1CCN(CC1)C1CCCC1)cccc2C(F)(F)F
• Canonical SMILES: O=c1n(CCC2CCN(CC2)C2CCCC2)cnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c22-21(23,24)18-7-3-6-17-19(18)25-14-27(20(17)28)13-10-15-8-11-26(12-9-15)16-4-1-2-5-16/h3,6-7,14-16H,1-2,4-5,8-13H2
• InChIKey: BVJBPAWGEALBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-8-(trifluoromethyl)quinazolin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-4-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): 0.55269414
• LogD (pH = 7.4): 1.1934803
• Log P: 4.03499
• 摩尔折射率: 105.1301 cm^3
• 极化性: 38.17209 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: 3.88
• LOG S: -5.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4