4,4,4-trifluoro-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}butanamide

• ChemBase编号: 594821
• 分子式: C18H25F3N4O2
• 平均质量: 386.4119096
• 单一同位素质量: 386.19296072
• SMILES: c1(nc2c(C(NC(=O)CCC(F)(F)F)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N4O2/c19-18(20,21)7-4-16(27)23-14-2-1-3-15-13(14)10-22-17(24-15)25-8-5-12(11-26)6-9-25/h10,12,14,26H,1-9,11H2,(H,23,27)
• InChIKey: YYDAJLNVWWQKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}butanamide
• 别名: 4,4,4-trifluoro-N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}butanamide

理论计算性质

JChem

• Acid pKa: 12.663181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7517124
• LogD (pH = 7.4): 1.7577361
• Log P: 1.7578156
• 摩尔折射率: 95.3256 cm^3
• 极化性: 35.124535 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -5.33
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5