4-({5-[1-(2H-1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 547634
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc(nn1CC)CC1CCN(CC1)C)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCn1nc(nc1C(Oc1ccc2c(c1)OCO2)C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-4-24-20(21-19(22-24)11-15-7-9-23(3)10-8-15)14(2)27-16-5-6-17-18(12-16)26-13-25-17/h5-6,12,14-15H,4,7-11,13H2,1-3H3
• InChIKey: CUSVVFGFHUVFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.15427674
• LogD (pH = 7.4): 1.5337422
• Log P: 3.0583713
• 摩尔折射率: 114.4735 cm^3
• 极化性: 39.890965 Å^3
• 极化表面积: 61.64 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.36
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6