(3R,4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 852849
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C16H27N3O3/c1-5-22-9-8-19-14(10-13(3)17-19)15(20)18-7-6-16(4,21)12(2)11-18/h10,12,21H,5-9,11H2,1-4H3/t12-,16+/m1/s1
• InChIKey: JLWHHORYBBWRSW-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13815548
• LogD (pH = 7.4): 0.1382605
• Log P: 0.13826185
• 摩尔折射率: 96.8732 cm^3
• 极化性: 32.53088 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5