4-[2-(dimethylamino)ethyl]-N-[4-(3-fluorophenyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 362142
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(N1CCN(CC1)CCN(C)C)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(CCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN4O/c1-24(2)10-11-25-12-14-26(15-13-25)21(27)23-20-8-6-17(7-9-20)18-4-3-5-19(22)16-18/h3-9,16H,10-15H2,1-2H3,(H,23,27)
• InChIKey: AEJSHEQOVJBTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-N-[4-(3-fluorophenyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)ethyl]-N-[4-(3-fluorophenyl)phenyl]piperazine-1-carboxamide
• 别名: 4-[2-(dimethylamino)ethyl]-N-(3'-fluorobiphenyl-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.352553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28292024
• LogD (pH = 7.4): 1.2612511
• Log P: 2.9804542
• 摩尔折射率: 108.8129 cm^3
• 极化性: 42.158 Å^3
• 极化表面积: 38.82 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: 3.04
• LOG S: -4.5
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5