4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

• ChemBase编号: 697008
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(nc(n1)CCOC)C1CCN(CC1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COCCc1nn(c(n1)c1ccc2c(c1)OCCO2)C1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O3/c1-22-8-5-15(6-9-22)23-19(20-18(21-23)7-10-24-2)14-3-4-16-17(13-14)26-12-11-25-16/h3-4,13,15H,5-12H2,1-2H3
• InChIKey: XBANYZQOUMZCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.564372
• LogD (pH = 7.4): 0.11374133
• Log P: 1.6661787
• 摩尔折射率: 121.4228 cm^3
• 极化性: 38.73501 Å^3
• 极化表面积: 61.64 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.03
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5