1-[(5-methylthiophen-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 728606
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1sc(cc1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(s1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H24N4OS/c1-16-6-11-19(27-16)15-24-13-3-2-5-20(24)21(26)23-17-7-9-18(10-8-17)25-14-4-12-22-25/h4,6-12,14,20H,2-3,5,13,15H2,1H3,(H,23,26)
• InChIKey: HBWOHUXRXWCLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.312765
• LogD (pH = 7.4): 4.0294104
• Log P: 4.533811
• 摩尔折射率: 111.1578 cm^3
• 极化性: 42.2933 Å^3
• 极化表面积: 50.16 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: 4.7
• LOG S: -5.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5