(3S,4R)-3-ethyl-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4-methylpiperidin-4-ol

• ChemBase编号: 569276
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H23N3O3/c1-3-13-11-21(9-8-18(13,2)24)17(23)16-10-15(19-20-16)12-4-6-14(22)7-5-12/h4-7,10,13,22,24H,3,8-9,11H2,1-2H3,(H,19,20)/t13-,18+/m0/s1
• InChIKey: SPJVUBXPVCDFLX-SCLBCKFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.135269
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7473415
• LogD (pH = 7.4): 1.7396393
• Log P: 1.7474622
• 摩尔折射率: 92.6197 cm^3
• 极化性: 36.146893 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.52
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3