N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 336854
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)c3cnc(cc3)C)CC2)cc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H27N5O2/c1-16-4-5-20(15-25-16)24(31)28-12-10-19(11-13-28)23(30)26-21-6-8-22(9-7-21)29-18(3)14-17(2)27-29/h4-9,14-15,19H,10-13H2,1-3H3,(H,26,30)
• InChIKey: YLMWBCAEIWPRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.079071
• LogD (pH = 7.4): 2.1087074
• Log P: 2.1090984
• 摩尔折射率: 122.1265 cm^3
• 极化性: 45.73841 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.94
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4