1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(dimethylamino)-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 777197
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C20H25ClN4O/c1-15-6-4-5-7-17(15)19(23(2)3)20(26)25-12-10-24(11-13-25)18-9-8-16(21)14-22-18/h4-9,14,19H,10-13H2,1-3H3
• InChIKey: CSBNCFRQEUJXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(dimethylamino)-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(dimethylamino)-2-(2-methylphenyl)ethanone
• 别名: 2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-N,N-dimethyl-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5019028
• LogD (pH = 7.4): 3.15016
• Log P: 3.4774826
• 摩尔折射率: 106.5974 cm^3
• 极化性: 40.530025 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.9
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4