1-(4-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

• ChemBase编号: 775147
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2ccc(C(=O)CC)cc2)CC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H27N3O3/c1-3-19(25)16-5-7-18(8-6-16)27-15-20(26)24-12-9-17(10-13-24)21-22-11-14-23(21)4-2/h5-8,11,14,17H,3-4,9-10,12-13,15H2,1-2H3
• InChIKey: GVJDRCAOJMJKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• IUPAC传统名: 1-(4-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one
• 别名: 1-(4-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}phenyl)propan-1-one

理论计算性质

JChem

• Acid pKa: 16.398428
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3644253
• LogD (pH = 7.4): 2.0161307
• Log P: 2.0469317
• 摩尔折射率: 104.0881 cm^3
• 极化性: 39.96463 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7