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

• ChemBase编号: 319971
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1ccc(cc1C)F)NC1CC1
• InChI: InChI=1S/C17H22FN3O2/c1-11-8-13(18)3-2-12(11)9-16(22)21-7-6-19-10-15(21)17(23)20-14-4-5-14/h2-3,8,14-15,19H,4-7,9-10H2,1H3,(H,20,23)
• InChIKey: OFMDLOCSTUKEGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.65847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.62897027
• LogD (pH = 7.4): 0.7771655
• Log P: 0.94383615
• 摩尔折射率: 84.7542 cm^3
• 极化性: 32.68479 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: 1.18
• LOG S: -2.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4