N-(4-chloro-3-methylphenyl)-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetamide

• ChemBase编号: 655786
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)C)CN1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H26ClN3O2/c1-14-11-15(4-5-17(14)19)20-18(23)13-22-8-6-21(7-9-22)12-16-3-2-10-24-16/h4-5,11,16H,2-3,6-10,12-13H2,1H3,(H,20,23)
• InChIKey: BEQZFUNJNWSORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.466589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3858951
• LogD (pH = 7.4): 2.0648801
• Log P: 2.4856293
• 摩尔折射率: 98.5008 cm^3
• 极化性: 37.700947 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5