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

• ChemBase编号: 602188
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(C(=O)Nc2c(SC)cccc2)CC1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCC(CC1)n1nnc(c1)CC(O)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(24)11-14-12-23(21-20-14)15-7-9-22(10-8-15)18(25)19-16-5-3-4-6-17(16)26-2/h3-6,12-13,15,24H,7-11H2,1-2H3,(H,19,25)
• InChIKey: RFUAZWQUFHUFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7775526
• LogD (pH = 7.4): 1.7775528
• Log P: 1.7775565
• 摩尔折射率: 116.3433 cm^3
• 极化性: 39.480167 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.1
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5