(3S,4R)-4-(hydroxymethyl)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 496921
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H23N3O3/c1-17-12-5-3-2-4-11(12)14(16-17)15(21)18-7-6-10(9-19)13(20)8-18/h10,13,19-20H,2-9H2,1H3/t10-,13-/m1/s1
• InChIKey: BDPNLKOHXIAGJA-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04660702
• LogD (pH = 7.4): 0.04660988
• Log P: 0.046609957
• 摩尔折射率: 90.7799 cm^3
• 极化性: 29.840975 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.35
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2