1-[3-(2-aminoethyl)piperidin-1-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 349572
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(on1)CCC(=O)N1CC(CCC1)CCN)c1c(C)cccc1
• Canonical SMILES: NCCC1CCCN(C1)C(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-2-3-7-16(14)19-21-17(25-22-19)8-9-18(24)23-12-4-6-15(13-23)10-11-20/h2-3,5,7,15H,4,6,8-13,20H2,1H3
• InChIKey: SZLZBNDSXXMAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-aminoethyl)piperidin-1-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[3-(2-aminoethyl)piperidin-1-yl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 2-(1-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77109516
• LogD (pH = 7.4): -0.0069059078
• Log P: 2.4141135
• 摩尔折射率: 108.8768 cm^3
• 极化性: 37.89849 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.26
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6