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

• ChemBase编号: 549955
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccsc1)Nc1ccccc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-4-2-3-5-17(14)20-19(25)23-9-6-16(7-10-23)24-12-18(21-22-24)15-8-11-26-13-15/h2-5,8,11-13,16H,6-7,9-10H2,1H3,(H,20,25)
• InChIKey: APDVOIISHAFTDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5085676
• LogD (pH = 7.4): 3.5085683
• Log P: 3.5085685
• 摩尔折射率: 115.0837 cm^3
• 极化性: 39.885937 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: 1.73
• LOG S: -3.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3