(3R,4S)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 405840
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2C[C@H]([C@](CC2)(O)C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C20H27N3O2/c1-14-12-22(9-8-20(14,4)25)19(24)18-7-5-6-17(11-18)13-23-16(3)10-15(2)21-23/h5-7,10-11,14,25H,8-9,12-13H2,1-4H3/t14-,20+/m1/s1
• InChIKey: YAKKIULFQXMENS-VLIAUNLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8296945
• LogD (pH = 7.4): 1.8324277
• Log P: 1.8324628
• 摩尔折射率: 110.9659 cm^3
• 极化性: 37.62532 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3