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

• ChemBase编号: 626459
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(C2CN(C(=O)Cc3cc(Cl)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H27ClN4O/c1-23(2)11-12-24-10-8-22-20(24)17-6-4-9-25(15-17)19(26)14-16-5-3-7-18(21)13-16/h3,5,7-8,10,13,17H,4,6,9,11-12,14-15H2,1-2H3
• InChIKey: PHYUCJSAGKCSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)ethanone
• 别名: 2-(2-{1-[(3-chlorophenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9568103
• LogD (pH = 7.4): 0.9986639
• Log P: 2.5279732
• 摩尔折射率: 105.7395 cm^3
• 极化性: 40.778217 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: 2.38
• LOG S: -3.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6