3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one

• ChemBase编号: 835919
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1c(noc1CCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-18(2)19-10-12-21(13-11-19)26-22-9-6-16-29(17-22)24(30)15-14-23-27-25(28-31-23)20-7-4-3-5-8-20/h3-5,7-8,10-13,18,22,26H,6,9,14-17H2,1-2H3
• InChIKey: MCIBKFMXUMDYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: N-(4-isopropylphenyl)-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.746509
• LogD (pH = 7.4): 4.845163
• Log P: 4.8465776
• 摩尔折射率: 134.7196 cm^3
• 极化性: 47.109417 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6