1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 816577
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)C2CN(C(=O)CCc3oc(nn3)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-25-13-11-22-20(25)19(28)16-8-5-12-26(14-16)18(27)10-9-17-23-24-21(29-17)15-6-3-2-4-7-15/h2-4,6-7,11,13,16H,5,8-10,12,14H2,1H3
• InChIKey: YDSPFAAIEFETKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.69425
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0176097
• LogD (pH = 7.4): 1.0335925
• Log P: 1.0338008
• 摩尔折射率: 118.4085 cm^3
• 极化性: 41.02416 Å^3
• 极化表面积: 94.12 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: 7
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.74
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6