N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 430938
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(onc1C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H26N4O4/c1-14-21-20(28-23-14)13-24-8-6-15(7-9-24)2-5-19(25)22-16-3-4-17-18(12-16)27-11-10-26-17/h3-4,12,15H,2,5-11,13H2,1H3,(H,22,25)
• InChIKey: JTHLCXLIIRYYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22177391
• LogD (pH = 7.4): 1.7552433
• Log P: 1.9982148
• 摩尔折射率: 105.9609 cm^3
• 极化性: 39.71533 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.6
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 6