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

• ChemBase编号: 656276
• 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)N2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-16-15-17(2)26(24-16)21-5-3-20(4-6-21)22(27)25-13-9-19(10-14-25)18-7-11-23-12-8-18/h3-8,11-12,15,19H,9-10,13-14H2,1-2H3
• InChIKey: CCAHJSRMMFVFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6250489
• LogD (pH = 7.4): 2.7397726
• Log P: 2.741505
• 摩尔折射率: 107.6614 cm^3
• 极化性: 40.94229 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: 2.31
• LOG S: -2.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3