4-[5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 865815
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O2S/c1-22-8-5-15(6-9-22)23-19(20-18(21-23)7-10-26-2)12-14-3-4-16-17(11-14)25-13-24-16/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: JOVSSEFIHGQGNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12286212
• LogD (pH = 7.4): 1.6374439
• Log P: 2.8925025
• 摩尔折射率: 116.2217 cm^3
• 极化性: 40.34725 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.26
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6