4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-propylpiperidin-3-yl)methyl]butanamide

• ChemBase编号: 379976
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(nc(on1)CCCC(=O)NCC1CN(CCC1)CCC)c1c(C)cccc1
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C22H32N4O2/c1-3-13-26-14-7-9-18(16-26)15-23-20(27)11-6-12-21-24-22(25-28-21)19-10-5-4-8-17(19)2/h4-5,8,10,18H,3,6-7,9,11-16H2,1-2H3,(H,23,27)
• InChIKey: KDQUZJLFLMFTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-propylpiperidin-3-yl)methyl]butanamide
• IUPAC传统名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-propylpiperidin-3-yl)methyl]butanamide
• 别名: 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(1-propylpiperidin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.559188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38065824
• LogD (pH = 7.4): 1.7682996
• Log P: 3.866694
• 摩尔折射率: 123.2232 cm^3
• 极化性: 43.42455 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.18
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 9