N-(2,5-dimethylphenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 770662
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccsc1)C
• InChI: InChI=1S/C20H23N5OS/c1-14-3-4-15(2)18(11-14)21-20(26)24-8-5-17(6-9-24)25-12-19(22-23-25)16-7-10-27-13-16/h3-4,7,10-13,17H,5-6,8-9H2,1-2H3,(H,21,26)
• InChIKey: FYDFESNHLWFUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(2,5-dimethylphenyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6044855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.021989
• LogD (pH = 7.4): 4.02199
• Log P: 4.02199
• 摩尔折射率: 120.1249 cm^3
• 极化性: 41.649765 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3