(3R,4R)-4-hydroxy-1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 711870
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: [C@@H]1(C(=O)NCCc2nc(C(F)(F)F)cc(n2)C)CN(CC[C@H]1O)C
• Canonical SMILES: CN1CC[C@H]([C@@H](C1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F)O
• InChI: InChI=1S/C15H21F3N4O2/c1-9-7-12(15(16,17)18)21-13(20-9)3-5-19-14(24)10-8-22(2)6-4-11(10)23/h7,10-11,23H,3-6,8H2,1-2H3,(H,19,24)/t10-,11-/m1/s1
• InChIKey: XJMLUMCMQOWSKW-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-hydroxy-1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-hydroxy-1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}piperidine-3-carboxamide
• 别名: (3R*,4R*)-4-hydroxy-1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.654002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5170827
• LogD (pH = 7.4): -0.7565784
• Log P: 0.49692854
• 摩尔折射率: 82.087 cm^3
• 极化性: 30.733944 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.24
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4