2-oxo-N-phenyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 472900
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C(=O)(C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1)Nc1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)Nc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21(23-19-8-2-1-3-9-19)22(27)25-14-12-24(13-15-25)20-11-10-17-6-4-5-7-18(17)16-20/h1-9,20H,10-16H2,(H,23,26)
• InChIKey: NEHGFRCVVRSXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-phenyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: 2-oxo-N-phenyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetamide
• 别名: 2-oxo-N-phenyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.26414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4214872
• LogD (pH = 7.4): 2.9635668
• Log P: 3.215438
• 摩尔折射率: 107.33 cm^3
• 极化性: 40.657753 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3