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

• ChemBase编号: 672310
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(nn1C)CC1CCN(CC1)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C18H24N4O2/c1-21-9-7-13(8-10-21)11-17-19-18(22(2)20-17)16-12-23-14-5-3-4-6-15(14)24-16/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: FCJDMJWBVPMXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-methyl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-methyl-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1-methyl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91059184
• LogD (pH = 7.4): 0.7774056
• Log P: 2.3020945
• 摩尔折射率: 103.7036 cm^3
• 极化性: 35.527138 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.12
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3