(3S,4R)-4-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3,4-diol

• ChemBase编号: 664520
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)O)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C17H21N3O3/c1-17(22)7-10-20(12-15(17)21)11-13-3-5-14(6-4-13)23-16-18-8-2-9-19-16/h2-6,8-9,15,21-22H,7,10-12H2,1H3/t15-,17+/m0/s1
• InChIKey: QYINUIDIYRWXEG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[4-(pyrimidin-2-yloxy)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3705134
• LogD (pH = 7.4): 0.39145207
• Log P: 1.078547
• 摩尔折射率: 86.9114 cm^3
• 极化性: 33.801994 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.03
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4