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

• ChemBase编号: 606683
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)Nc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5OS/c1-28-19-9-7-17(8-10-19)22-21(27)25-13-11-18(12-14-25)26-15-20(23-24-26)16-5-3-2-4-6-16/h2-10,15,18H,11-14H2,1H3,(H,22,27)
• InChIKey: GISURUCALPAQPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.468206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8429215
• LogD (pH = 7.4): 3.842922
• Log P: 3.8429222
• 摩尔折射率: 125.6956 cm^3
• 极化性: 44.351112 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4