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

• ChemBase编号: 333673
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)CN(c3ccccc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CN(c1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-23(2)14-15-25-13-11-22-21(25)18-8-7-12-26(16-18)20(27)17-24(3)19-9-5-4-6-10-19/h4-6,9-11,13,18H,7-8,12,14-17H2,1-3H3
• InChIKey: KDUMOCNDHCQTTR-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(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[methyl(phenyl)amino]ethanone
• 别名: N-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]-N-methylaniline

理论计算性质

Provided by Chembridge

• LOG S: -3.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 1.88

JChem

• 摩尔折射率: 110.1403 cm^3
• 极化性: 41.901516 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.584856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6125764
• LogD (pH = 7.4): 0.3428981
• Log P: 1.8722074