3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 441308
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1c(oc(n1)CCC(=O)N(CC1CCN(CC(C)C)CC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)CCc1nnc(o1)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C23H32N4O4/c1-16(2)13-27-10-8-17(9-11-27)14-26(3)22(28)7-6-21-24-25-23(31-21)18-4-5-19-20(12-18)30-15-29-19/h4-5,12,16-17H,6-11,13-15H2,1-3H3
• InChIKey: ZENHZNCSRQQLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5173618
• LogD (pH = 7.4): -0.4648558
• Log P: 1.9227363
• 摩尔折射率: 128.815 cm^3
• 极化性: 45.978607 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.99
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7