N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 721206
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1ccncc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-17-19(2)30(28-18)23-6-4-22(5-7-23)27-25(32)21-11-15-29(16-12-21)24(31)8-3-20-9-13-26-14-10-20/h4-7,9-10,13-14,17,21H,3,8,11-12,15-16H2,1-2H3,(H,27,32)
• InChIKey: AGMOYMFHZBUNOO-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-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(4-pyridinyl)propanoyl]-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): 2.2845821
• LogD (pH = 7.4): 2.4007049
• Log P: 2.4024625
• 摩尔折射率: 126.1874 cm^3
• 极化性: 47.872025 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -6.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6