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

• ChemBase编号: 673498
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)Cc3cscc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1cscc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N4O2S/c1-16-13-17(2)27(25-16)21-5-3-20(4-6-21)24-23(29)19-7-10-26(11-8-19)22(28)14-18-9-12-30-15-18/h3-6,9,12-13,15,19H,7-8,10-11,14H2,1-2H3,(H,24,29)
• InChIKey: IZQROYJJRIQGQF-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-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-thienylacetyl)-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): 2.9546936
• LogD (pH = 7.4): 2.9559915
• Log P: 2.9560082
• 摩尔折射率: 120.8491 cm^3
• 极化性: 45.579292 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.57
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5