(1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-propylpiperidin-3-yl)methanol

• ChemBase编号: 595193
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC(CO)(CCC2)CCC)ccc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-9-22(16-26)10-6-11-24(15-22)21(27)20-8-5-7-19(13-20)14-25-18(3)12-17(2)23-25/h5,7-8,12-13,26H,4,6,9-11,14-16H2,1-3H3
• InChIKey: ADQBNUNDGMAYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-propylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-propylpiperidin-3-yl)methanol
• 别名: (1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-propylpiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9534407
• LogD (pH = 7.4): 2.956174
• Log P: 2.956209
• 摩尔折射率: 120.1754 cm^3
• 极化性: 41.307617 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6