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

• ChemBase编号: 415702
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCNC(=O)C)CCCC2)cc1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H29N5O3/c1-15-14-16(2)27(25-15)19-9-7-18(8-10-19)24-22(30)20-6-4-5-13-26(20)21(29)11-12-23-17(3)28/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,24,30)
• InChIKey: WJRUIJXCULEVMO-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-acetamidopropanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-acetamidopropanoyl)piperidine-2-carboxamide
• 别名: 1-(N-acetyl-beta-alanyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.328155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93883646
• LogD (pH = 7.4): 0.9401343
• Log P: 0.9401509
• 摩尔折射率: 116.1143 cm^3
• 极化性: 44.079502 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 2.29
• LOG S: -5.35
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6