(2-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 328343
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C2CN(C(=O)c3cc4c(OCC4)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H28N4O2/c1-23(2)11-12-24-10-8-22-20(24)18-4-3-9-25(15-18)21(26)17-5-6-19-16(14-17)7-13-27-19/h5-6,8,10,14,18H,3-4,7,9,11-13,15H2,1-2H3
• InChIKey: VPNIELVVFRFOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6588016
• LogD (pH = 7.4): 0.29667136
• Log P: 1.8259804
• 摩尔折射率: 106.6561 cm^3
• 极化性: 40.409702 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5