N-ethyl-2-{4-[4-(propan-2-yl)benzoyl]piperazin-1-yl}acetamide

• ChemBase编号: 576015
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H27N3O2/c1-4-19-17(22)13-20-9-11-21(12-10-20)18(23)16-7-5-15(6-8-16)14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H,19,22)
• InChIKey: GWWGEJHHSZZYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[4-(propan-2-yl)benzoyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-[4-(4-isopropylbenzoyl)piperazin-1-yl]acetamide
• 别名: N-ethyl-2-[4-(4-isopropylbenzoyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.361377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3010594
• LogD (pH = 7.4): 1.6091335
• Log P: 1.6148916
• 摩尔折射率: 92.7228 cm^3
• 极化性: 35.34336 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5