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

• ChemBase编号: 494045
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C2CN(C(=O)Cc3cc(ccc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H30N4O/c1-17-6-4-7-18(14-17)15-20(26)25-10-5-8-19(16-25)21-22-9-11-24(21)13-12-23(2)3/h4,6-7,9,11,14,19H,5,8,10,12-13,15-16H2,1-3H3
• InChIKey: GWLYEMOFMRGINY-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenyl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(3-methylphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0474336
• LogD (pH = 7.4): 0.9080406
• Log P: 2.43735
• 摩尔折射率: 105.9759 cm^3
• 极化性: 40.68596 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6