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

• ChemBase编号: 537231
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(C2CN(C(=O)CN(Cc3cnccc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)c1nccn1CCN(C)C)Cc1cccnc1
• InChI: InChI=1S/C21H32N6O/c1-24(2)12-13-26-11-9-23-21(26)19-7-5-10-27(16-19)20(28)17-25(3)15-18-6-4-8-22-14-18/h4,6,8-9,11,14,19H,5,7,10,12-13,15-17H2,1-3H3
• InChIKey: BBGMKKLPIMMOKQ-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(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2543936
• LogD (pH = 7.4): -1.1264263
• Log P: 0.48788792
• 摩尔折射率: 112.0975 cm^3
• 极化性: 43.22578 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 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: -1.26
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8