4-[2-(dimethylamino)ethyl]-N-[4-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 381943
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C(=O)(N1CCN(CC1)CCN(C)C)Nc1ccc(Oc2ccc(F)cc2)cc1
• Canonical SMILES: CN(CCN1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-24(2)11-12-25-13-15-26(16-14-25)21(27)23-18-5-9-20(10-6-18)28-19-7-3-17(22)4-8-19/h3-10H,11-16H2,1-2H3,(H,23,27)
• InChIKey: JBSQYDNXDATCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-N-[4-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)ethyl]-N-[4-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide
• 别名: 4-[2-(dimethylamino)ethyl]-N-[4-(4-fluorophenoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.873177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43009928
• LogD (pH = 7.4): 1.1141784
• Log P: 2.833516
• 摩尔折射率: 109.9175 cm^3
• 极化性: 41.539246 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.46
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6