4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 769153
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: C(=O)(N1CCN(C(=O)C(c2cc(F)ccc2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)N(C)C)c1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN4O2/c1-19(2)15(13-6-5-7-14(18)12-13)16(23)21-8-10-22(11-9-21)17(24)20(3)4/h5-7,12,15H,8-11H2,1-4H3
• InChIKey: BIPGLWIKXXKHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(dimethylamino)(3-fluorophenyl)acetyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8892394
• LogD (pH = 7.4): 0.442736
• Log P: 0.57551414
• 摩尔折射率: 91.054 cm^3
• 极化性: 34.6257 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.0
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3