N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-amine

• ChemBase编号: 328120
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H24N2O4/c1-13-10-17(14(2)26-13)20(23)22-7-3-4-16(12-22)21-15-5-6-18-19(11-15)25-9-8-24-18/h5-6,10-11,16,21H,3-4,7-9,12H2,1-2H3
• InChIKey: QXMNONOFJWPJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,5-dimethyl-3-furoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8905765
• LogD (pH = 7.4): 2.0611274
• Log P: 2.0638025
• 摩尔折射率: 100.194 cm^3
• 极化性: 37.109478 Å^3
• 极化表面积: 63.94 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.72
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3