3-[1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 489869
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(nc(n1)CCSC)c1ccc(cc1)OC)C1CN(C(=O)N)CCC1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCN(C1)C(=O)N)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25N5O2S/c1-25-15-7-5-14(6-8-15)23-17(20-16(21-23)9-11-26-2)13-4-3-10-22(12-13)18(19)24/h5-8,13H,3-4,9-12H2,1-2H3,(H2,19,24)
• InChIKey: XXCNGSLLBQWEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxyphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: 3-[2-(4-methoxyphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: 3-{1-(4-methoxyphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.424927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4333038
• LogD (pH = 7.4): 2.433325
• Log P: 2.4333253
• 摩尔折射率: 104.7235 cm^3
• 极化性: 40.21218 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.15
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6