1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 501952
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1c(noc1CCC(=O)N1C(CCn2c(ncc2)C)CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-17-23-13-16-26(17)15-12-19-9-5-6-14-27(19)21(28)11-10-20-24-22(25-29-20)18-7-3-2-4-8-18/h2-4,7-8,13,16,19H,5-6,9-12,14-15H2,1H3
• InChIKey: ZZECDYGDBAGMFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7409984
• LogD (pH = 7.4): 2.591391
• Log P: 2.8429463
• 摩尔折射率: 122.0936 cm^3
• 极化性: 42.78255 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 3.01
• LOG S: -4.64
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7