1-(piperidin-1-yl)-3-[2-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 430697
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: n1c([nH]nc1)SCCNCc1c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCSc1ncn[nH]1
• InChI: InChI=1S/C19H29N5O2S/c25-17(13-24-9-4-1-5-10-24)14-26-18-7-3-2-6-16(18)12-20-8-11-27-19-21-15-22-23-19/h2-3,6-7,15,17,20,25H,1,4-5,8-14H2,(H,21,22,23)
• InChIKey: VRIMMRCKTVBKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-[2-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(piperidin-1-yl)-3-[2-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-piperidinyl)-3-[2-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 7.205279
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.766874
• LogD (pH = 7.4): -0.7347202
• Log P: 0.47825217
• 摩尔折射率: 111.2787 cm^3
• 极化性: 42.793736 Å^3
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.52
• LOG S: -2.52
• 极化表面积: 86.3 Å^2
• 可自由旋转的化学键: 11