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

• ChemBase编号: 715540
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(N1CCN(CC1)CCOCCC)Nc1c(cc(cc1)F)C
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C17H26FN3O2/c1-3-11-23-12-10-20-6-8-21(9-7-20)17(22)19-16-5-4-15(18)13-14(16)2/h4-5,13H,3,6-12H2,1-2H3,(H,19,22)
• InChIKey: KKGZMEGIGIGXRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3153845
• LogD (pH = 7.4): 2.5573204
• Log P: 2.6603606
• 摩尔折射率: 91.0149 cm^3
• 极化性: 34.005756 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: 2.22
• LOG S: -3.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6