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

• ChemBase编号: 719426
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1C(C)C)C1CN(CC(=O)NCc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)19-22-20(27-23-19)16-8-6-10-24(12-16)13-18(25)21-11-15-7-4-5-9-17(15)26-3/h4-5,7,9,14,16H,6,8,10-13H2,1-3H3,(H,21,25)
• InChIKey: MESFHJRIUKILCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.601108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4762292
• LogD (pH = 7.4): 2.6755846
• Log P: 2.7670064
• 摩尔折射率: 104.3922 cm^3
• 极化性: 39.66556 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7