N-[2-(4-fluorophenyl)ethyl]-2-[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 757164
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(C(=O)N(CC1)C)C(C)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CCN(C(=O)C1C(C)C)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)17-18(24)21(3)10-11-22(17)12-16(23)20-9-8-14-4-6-15(19)7-5-14/h4-7,13,17H,8-12H2,1-3H3,(H,20,23)
• InChIKey: GHJIDXURCXQXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.991467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0505192
• LogD (pH = 7.4): 1.6281552
• Log P: 1.6438498
• 摩尔折射率: 91.5963 cm^3
• 极化性: 35.31343 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.31
• LOG S: -4.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6