2-(3-phenylpiperidin-1-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 665375
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CCNC(=O)CN1CC(c2ccccc2)CCC1)C(C)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)20-22-19(26-23-20)10-11-21-18(25)14-24-12-6-9-17(13-24)16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,21,25)
• InChIKey: KDNIEPHHLVSRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.220474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9548089
• LogD (pH = 7.4): 2.6462684
• Log P: 3.0816293
• 摩尔折射率: 102.5811 cm^3
• 极化性: 38.97901 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.34
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7