1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 839443
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: c1(C2CN(C(=O)CN(C3CCN(CC3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CN(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C21H38N6O/c1-23(2)14-15-26-13-9-22-21(26)18-6-5-10-27(16-18)20(28)17-25(4)19-7-11-24(3)12-8-19/h9,13,18-19H,5-8,10-12,14-17H2,1-4H3
• InChIKey: RJBODKMHDMOIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: N-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-N,1-dimethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -7.787965
• LogD (pH = 7.4): -3.4643712
• Log P: 0.00789335
• 摩尔折射率: 115.0929 cm^3
• 极化性: 44.53972 Å^3
• 极化表面积: 47.85 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: 0.65
• LOG S: -2.6
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 7