[1-(5-{[(2,3-difluorophenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase编号: 698987
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: c1(nc2c(cn1)C(NCc1c(c(F)ccc1)F)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c22-17-4-1-3-15(20(17)23)11-24-18-5-2-6-19-16(18)12-25-21(26-19)27-9-7-14(13-28)8-10-27/h1,3-4,12,14,18,24,28H,2,5-11,13H2
• InChIKey: DUFHZLGDZZASNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-{[(2,3-difluorophenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-{[(2,3-difluorophenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• 别名: (1-{5-[(2,3-difluorobenzyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.75143754
• LogD (pH = 7.4): 2.4691408
• Log P: 3.0461605
• 摩尔折射率: 105.6906 cm^3
• 极化性: 39.48574 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -5.6
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5