3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(1-propylpiperidin-4-yl)propanamide

• ChemBase编号: 348183
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1nc(oc1CCC(=O)NC1CCN(CC1)CCC)CCCc1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C22H32N4O2/c1-2-15-26-16-13-19(14-17-26)23-20(27)11-12-22-25-24-21(28-22)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,23,27)
• InChIKey: CBSRKSUKTATKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(1-propylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(1-propylpiperidin-4-yl)propanamide
• 别名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(1-propyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.274156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1938655
• LogD (pH = 7.4): 0.3279014
• Log P: 2.0720248
• 摩尔折射率: 112.1248 cm^3
• 极化性: 42.662212 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.46
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8