3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 619997
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(N2C[C@H]([C@H](CC2)N(C)C)CCCO)nc(C(F)(F)F)ccn1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H23F3N4O/c1-21(2)12-6-8-22(10-11(12)4-3-9-23)14-19-7-5-13(20-14)15(16,17)18/h5,7,11-12,23H,3-4,6,8-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: PKFWQMCSJLTNQU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.404579
• LogD (pH = 7.4): -0.52143806
• Log P: 2.0588524
• 摩尔折射率: 83.6968 cm^3
• 极化性: 30.642025 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 1.93
• LOG S: -2.26
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6