3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}pyridine

• ChemBase编号: 754319
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C(c3cnccc3)CCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H24N4O/c1-16-14-17(2)26(24-16)20-10-8-18(9-11-20)22(27)25-13-4-3-7-21(25)19-6-5-12-23-15-19/h5-6,8-12,14-15,21H,3-4,7,13H2,1-2H3
• InChIKey: CTSJYQXBPRWQOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-2-yl}pyridine
• IUPAC传统名: 3-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-2-yl}pyridine
• 别名: 3-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0350206
• LogD (pH = 7.4): 3.1039526
• Log P: 3.104922
• 摩尔折射率: 107.3006 cm^3
• 极化性: 40.940296 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.33
• LOG S: -2.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3