1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase编号: 504326
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: N1(C(C(=O)Nc2ccc(F)cc2)CNCC1)C(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C1CNCCN1C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C20H21F2N3O2/c1-13-10-16(22)3-2-14(13)11-19(26)25-9-8-23-12-18(25)20(27)24-17-6-4-15(21)5-7-17/h2-7,10,18,23H,8-9,11-12H2,1H3,(H,24,27)
• InChIKey: VENYMESVGOJCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[2-(4-fluoro-2-methylphenyl)acetyl]-N-(4-fluorophenyl)piperazine-2-carboxamide
• 别名: 1-[(4-fluoro-2-methylphenyl)acetyl]-N-(4-fluorophenyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.384598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0662477
• LogD (pH = 7.4): 2.4720418
• Log P: 2.638542
• 摩尔折射率: 99.3178 cm^3
• 极化性: 37.14933 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.97
• LOG S: -4.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4