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

• ChemBase编号: 605375
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCCc3sccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCCc1cccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C25H30N4O2S/c1-18-17-19(2)29(27-18)22-10-8-21(9-11-22)26-25(31)20-12-14-28(15-13-20)24(30)7-3-5-23-6-4-16-32-23/h4,6,8-11,16-17,20H,3,5,7,12-15H2,1-2H3,(H,26,31)
• InChIKey: NGEGOQSYLHISRU-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-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[4-(thiophen-2-yl)butanoyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[4-(2-thienyl)butanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9762702
• LogD (pH = 7.4): 3.9775684
• Log P: 3.9775848
• 摩尔折射率: 129.9892 cm^3
• 极化性: 49.262836 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -7.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7