(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 446911
• 分子式: C12H18ClN3O2
• 平均质量: 271.74322
• 单一同位素质量: 271.10875451
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)Cl
• InChI: InChI=1S/C12H18ClN3O2/c1-8-6-16(5-4-12(8,2)18)11(17)10-9(13)7-15(3)14-10/h7-8,18H,4-6H2,1-3H3/t8-,12+/m1/s1
• InChIKey: JTAHDYKRTYBOEL-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7669529
• LogD (pH = 7.4): 0.7669531
• Log P: 0.7669531
• 摩尔折射率: 81.0449 cm^3
• 极化性: 26.520847 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1