(3R,4R)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol

• ChemBase编号: 602039
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c15-14(16,17)12-8-3-1-2-4-10(8)19-13(20-12)21-6-5-9(18)11(22)7-21/h9,11,22H,1-7,18H2/t9-,11-/m1/s1
• InChIKey: DRPZZCCCXCGKDN-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.21964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0375955
• LogD (pH = 7.4): -0.06783012
• Log P: 1.9473175
• 摩尔折射率: 76.2359 cm^3
• 极化性: 27.991377 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.42
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2