N-(2-fluoro-4-methylphenyl)-4-(4-methoxybutyl)piperazine-1-carboxamide

• ChemBase编号: 530677
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(N1CCN(CC1)CCCCOC)Nc1c(cc(cc1)C)F
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C17H26FN3O2/c1-14-5-6-16(15(18)13-14)19-17(22)21-10-8-20(9-11-21)7-3-4-12-23-2/h5-6,13H,3-4,7-12H2,1-2H3,(H,19,22)
• InChIKey: AQEVNAFHHCNBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-4-(4-methoxybutyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-4-(4-methoxybutyl)piperazine-1-carboxamide
• 别名: N-(2-fluoro-4-methylphenyl)-4-(4-methoxybutyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.552252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4186202
• LogD (pH = 7.4): 2.0334167
• Log P: 2.3583527
• 摩尔折射率: 91.2523 cm^3
• 极化性: 34.00596 Å^3
• 极化表面积: 44.81 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: 1.75
• LOG S: -3.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6