(3R,4R)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-ethylpiperidine-3,4-diol

• ChemBase编号: 717828
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)ccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-20(26)8-9-22(13-18(20)24)19(25)17-7-5-6-16(11-17)12-23-15(3)10-14(2)21-23/h5-7,10-11,18,24,26H,4,8-9,12-13H2,1-3H3/t18-,20-/m1/s1
• InChIKey: ASQGNFOUPIKGJX-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1825987
• LogD (pH = 7.4): 1.1853315
• Log P: 1.1853669
• 摩尔折射率: 112.1706 cm^3
• 极化性: 38.256927 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4