(3S,4S)-1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 600010
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(nc(cc1C)C)Cc1cnc(N2C[C@@H]([C@](CC2)(O)C)O)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(nc1)N1CC[C@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C17H24N4O2/c1-12-8-13(2)21(19-12)10-14-4-5-16(18-9-14)20-7-6-17(3,23)15(22)11-20/h4-5,8-9,15,22-23H,6-7,10-11H2,1-3H3/t15-,17-/m0/s1
• InChIKey: RLJOLTDSBKIHEU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridin-2-yl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.023458963
• LogD (pH = 7.4): 0.8131159
• Log P: 0.849681
• 摩尔折射率: 101.36 cm^3
• 极化性: 33.824352 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.08
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3