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

• ChemBase编号: 547618
• 分子式: C20H24N6O3
• 平均质量: 396.44296
• 单一同位素质量: 396.19098866
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H24N6O3/c1-25-8-6-14(7-9-25)10-19-21-20(29-23-19)16-12-26(24-22-16)11-15-13-27-17-4-2-3-5-18(17)28-15/h2-5,12,14-15H,6-11,13H2,1H3
• InChIKey: CUXCPNXEHOOXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.67884105
• LogD (pH = 7.4): 1.0311064
• Log P: 2.488898
• 摩尔折射率: 128.3065 cm^3
• 极化性: 40.98119 Å^3
• 极化表面积: 91.33 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: 8
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.62
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 5