N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 821975
• 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)c3nc(ccc3)C)CC2)cc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H27N5O2/c1-16-5-4-6-22(25-16)24(31)28-13-11-19(12-14-28)23(30)26-20-7-9-21(10-8-20)29-18(3)15-17(2)27-29/h4-10,15,19H,11-14H2,1-3H3,(H,26,30)
• InChIKey: ZEVUXDUGOQDQIC-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-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(6-methyl-2-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): 2.4935465
• LogD (pH = 7.4): 2.4949312
• Log P: 2.4949489
• 摩尔折射率: 121.7545 cm^3
• 极化性: 45.743584 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: -6.95
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4