3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 432492
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1nc(oc1CCC(=O)NCC1CN(C(C)C)CCC1)CCCCc1ccccc1
• Canonical SMILES: O=C(CCc1nnc(o1)CCCCc1ccccc1)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C24H36N4O2/c1-19(2)28-16-8-12-21(18-28)17-25-22(29)14-15-24-27-26-23(30-24)13-7-6-11-20-9-4-3-5-10-20/h3-5,9-10,19,21H,6-8,11-18H2,1-2H3,(H,25,29)
• InChIKey: QYEKTTLOOHVOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(1-isopropyl-3-piperidinyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.418934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46556437
• LogD (pH = 7.4): 0.8395951
• Log P: 2.9128036
• 摩尔折射率: 121.3398 cm^3
• 极化性: 46.345 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 10