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

• ChemBase编号: 751946
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1nc(cn1C1CCN(C(=O)Nc2ccc(SC)cc2)CC1)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H22N6OS/c1-28-17-7-5-15(6-8-17)22-20(27)25-12-9-16(10-13-25)26-14-19(23-24-26)18-4-2-3-11-21-18/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: WVRBDRQYWBELDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-4-(4-pyridin-2-yl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0110934
• LogD (pH = 7.4): 3.0110998
• Log P: 3.0111003
• 摩尔折射率: 123.1667 cm^3
• 极化性: 43.453777 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4