(3R,4S)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 327584
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C13H20ClN3O2/c1-8-7-17(6-5-13(8,3)19)12(18)11-10(14)9(2)16(4)15-11/h8,19H,5-7H2,1-4H3/t8-,13+/m1/s1
• InChIKey: UASINIOENLZDGL-OQPBUACISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(4-chloro-1,5-dimethyl-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): 0.9665137
• LogD (pH = 7.4): 0.9665144
• Log P: 0.96651447
• 摩尔折射率: 86.1946 cm^3
• 极化性: 28.271414 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: 0.69
• LOG S: -1.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1