1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 649936
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-13-16(11-23-26)12-25-8-6-17(7-9-25)21(27)24-19-5-3-4-18(10-19)20-14-28-15-22-20/h3-5,10-11,13-15,17H,2,6-9,12H2,1H3,(H,24,27)
• InChIKey: AQOPLHZUVOFLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3880895
• LogD (pH = 7.4): 2.1566858
• Log P: 2.8985915
• 摩尔折射率: 124.8845 cm^3
• 极化性: 43.934998 Å^3
• 极化表面积: 63.05 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: 2.27
• LOG S: -4.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5