1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 404966
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(n(nc(c1)C)C)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(CN1Cc1cc(nn1C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-18-15-21(25(2)24-18)16-26-17-23(14-13-22(26)27,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15H,13-14,16-17H2,1-2H3
• InChIKey: HNINDBCEYFRPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3020751
• LogD (pH = 7.4): 3.3029108
• Log P: 3.3029215
• 摩尔折射率: 129.2947 cm^3
• 极化性: 41.385883 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4