1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 791065
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1CN1CC(Nc2cc3c(OCCO3)cc2)CCC1)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-20(2,3)19-22-18(23-27-19)13-24-8-4-5-15(12-24)21-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11,15,21H,4-5,8-10,12-13H2,1-3H3
• InChIKey: CVEJXILRQSDEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7142508
• LogD (pH = 7.4): 3.3803794
• Log P: 3.400979
• 摩尔折射率: 105.322 cm^3
• 极化性: 39.62684 Å^3
• 极化表面积: 72.65 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: 1
• Log P: 2.4
• LOG S: -2.96
• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 5