(3S,4R)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 509412
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O)C
• InChI: InChI=1S/C18H31N3O2/c1-7-21-14(5)16(13(4)19-21)17(22)20-9-8-18(6,23)15(11-20)10-12(2)3/h12,15,23H,7-11H2,1-6H3/t15-,18+/m0/s1
• InChIKey: CYATWSVKCCPNJD-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6404984
• LogD (pH = 7.4): 1.6409482
• Log P: 1.640954
• 摩尔折射率: 104.8525 cm^3
• 极化性: 35.41273 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.47
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4