1-(2H-1,3-benzodioxol-5-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidin-4-amine

• ChemBase编号: 637277
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1CN(C1CCN(c2cc3c(OCO3)cc2)CC1)C)C1CC1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc2c(c1)OCO2)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H24N4O3/c1-22(11-18-20-19(21-26-18)13-2-3-13)14-6-8-23(9-7-14)15-4-5-16-17(10-15)25-12-24-16/h4-5,10,13-14H,2-3,6-9,11-12H2,1H3
• InChIKey: GYDLFXRUUJIHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidin-4-amine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidin-4-amine
• 别名: 1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.036698
• LogD (pH = 7.4): 2.5843375
• Log P: 2.8367264
• 摩尔折射率: 98.2839 cm^3
• 极化性: 37.06677 Å^3
• 极化表面积: 63.86 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: 1.8
• LOG S: -2.33
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5