1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 819965
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCCCN1Cc1csc(c1)C(=O)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H24N4O2S/c1-16(27)21-13-17(15-29-21)14-25-11-3-2-5-20(25)22(28)24-18-6-8-19(9-7-18)26-12-4-10-23-26/h4,6-10,12-13,15,20H,2-3,5,11,14H2,1H3,(H,24,28)
• InChIKey: HHMCMKRKWBIBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-acetylthiophen-3-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(5-acetyl-3-thienyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.261738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8387427
• LogD (pH = 7.4): 3.42925
• Log P: 3.4455976
• 摩尔折射率: 116.5043 cm^3
• 极化性: 44.281345 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.77
• LOG S: -4.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6