4-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine

• ChemBase编号: 508096
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nc(n1)C)CCSc1cc2c(OCCO2)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCSc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-20-19(23(21-14)15-5-8-22(2)9-6-15)7-12-26-16-3-4-17-18(13-16)25-11-10-24-17/h3-4,13,15H,5-12H2,1-2H3
• InChIKey: ATLSVKCFHYDKSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methyl-1,2,4-triazol-1-yl}-1-methylpiperidine
• 别名: 4-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylthio)ethyl]-3-methyl-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): -0.74147266
• LogD (pH = 7.4): 1.0176593
• Log P: 2.2794888
• 摩尔折射率: 116.6155 cm^3
• 极化性: 40.336224 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.42
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5