(3S,4S)-4-methyl-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 711705
• 分子式: C12H22N4O2
• 平均质量: 254.32868
• 单一同位素质量: 254.17427596
• SMILES: c1(n(cnn1)C(C)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1nncn1C(C)C
• InChI: InChI=1S/C12H22N4O2/c1-9(2)16-8-13-14-11(16)7-15-5-4-12(3,18)10(17)6-15/h8-10,17-18H,4-7H2,1-3H3/t10-,12-/m0/s1
• InChIKey: SQMRIPDBZZDLOO-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1061509
• LogD (pH = 7.4): -1.2241087
• Log P: -1.185712
• 摩尔折射率: 70.6224 cm^3
• 极化性: 26.662043 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: 0.13
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3