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

• ChemBase编号: 782146
• 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)Cc3sccc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1cccs1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N4O2S/c1-16-14-17(2)27(25-16)20-7-5-19(6-8-20)24-23(29)18-9-11-26(12-10-18)22(28)15-21-4-3-13-30-21/h3-8,13-14,18H,9-12,15H2,1-2H3,(H,24,29)
• InChIKey: MBSFQRXUPJKWKF-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-2-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(thiophen-2-yl)acetyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-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): 3.0871332
• LogD (pH = 7.4): 3.088431
• Log P: 3.0884476
• 摩尔折射率: 120.6332 cm^3
• 极化性: 45.581432 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: -6.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5