2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 508008
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C18H31N3O3/c1-6-16-14(3)19-21(15(16)4)12-17(22)20-9-7-18(23,8-10-24-5)13(2)11-20/h13,23H,6-12H2,1-5H3/t13-,18-/m1/s1
• InChIKey: RZZZJNGVAHVSHK-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.403965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5404088
• LogD (pH = 7.4): 0.5425292
• Log P: 0.54255635
• 摩尔折射率: 105.9842 cm^3
• 极化性: 36.33074 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6