(3S,4R)-3-benzyl-4-methyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 362379
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cnc(nc1)c1ncccc1)(O)C)Cc1ccccc1
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-23(28)10-12-27(17-20(23)13-18-7-3-2-4-8-18)16-19-14-25-22(26-15-19)21-9-5-6-11-24-21/h2-9,11,14-15,20,28H,10,12-13,16-17H2,1H3/t20-,23+/m0/s1
• InChIKey: FMDOBPILZKUPBK-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.698133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06224434
• LogD (pH = 7.4): 1.8307754
• Log P: 3.0385897
• 摩尔折射率: 121.6221 cm^3
• 极化性: 43.621162 Å^3
• 极化表面积: 62.14 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: 1
• Log P: 2.54
• LOG S: -3.09
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5