1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 572891
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1C)C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H25N5OS/c1-15-18(11-23-25(15)2)12-26-8-6-16(7-9-26)21(27)24-19-5-3-4-17(10-19)20-13-28-14-22-20/h3-5,10-11,13-14,16H,6-9,12H2,1-2H3,(H,24,27)
• InChIKey: ABBXVBYSPRPZCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.022667397
• LogD (pH = 7.4): 1.7455274
• Log P: 2.741345
• 摩尔折射率: 125.2856 cm^3
• 极化性: 43.85584 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5