N-(2-fluoro-5-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide

• ChemBase编号: 401457
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: C(=O)(N1CCN(CC1)CCCOC)Nc1c(ccc(c1)C)F
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C16H24FN3O2/c1-13-4-5-14(17)15(12-13)18-16(21)20-9-7-19(8-10-20)6-3-11-22-2/h4-5,12H,3,6-11H2,1-2H3,(H,18,21)
• InChIKey: LCKPHICOQNTCNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.417326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.041368276
• LogD (pH = 7.4): 1.5464072
• Log P: 1.84099
• 摩尔折射率: 86.6077 cm^3
• 极化性: 32.171314 Å^3
• 极化表面积: 44.81 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: 1.45
• LOG S: -2.69
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5