(3S,4R)-4-methyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 734854
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H21N3O3/c1-11-4-3-5-12(8-11)15-13(9-18-19-15)16(22)20-7-6-17(2,23)14(21)10-20/h3-5,8-9,14,21,23H,6-7,10H2,1-2H3,(H,18,19)/t14-,17+/m0/s1
• InChIKey: LATWIYYJHCZISU-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 10.797751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0302321
• LogD (pH = 7.4): 1.0300881
• Log P: 1.0302609
• 摩尔折射率: 87.8822 cm^3
• 极化性: 34.24669 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 0.4
• LOG S: -1.84
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2