2-(2H-1,3-benzodioxol-5-yl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 864891
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C2CN(C(=O)Cc3cc4c(OCO4)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H28N4O3/c1-23(2)10-11-24-9-7-22-21(24)17-4-3-8-25(14-17)20(26)13-16-5-6-18-19(12-16)28-15-27-18/h5-7,9,12,17H,3-4,8,10-11,13-15H2,1-2H3
• InChIKey: UVTQIFSDDJFKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: (2-{2-[1-(1,3-benzodioxol-5-ylacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9376215
• LogD (pH = 7.4): 0.01785268
• Log P: 1.547162
• 摩尔折射率: 106.7016 cm^3
• 极化性: 41.38639 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.41
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6