2-(dimethylamino)-N-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)acetamide

• ChemBase编号: 533985
• 分子式: C15H24FN3O
• 平均质量: 281.3689632
• 单一同位素质量: 281.19034062
• SMILES: c1(C(C(=O)NCCCN(C)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(CCCNC(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C15H24FN3O/c1-18(2)10-6-9-17-15(20)14(19(3)4)12-7-5-8-13(16)11-12/h5,7-8,11,14H,6,9-10H2,1-4H3,(H,17,20)
• InChIKey: WCUZDENHYIRYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.956054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.499907
• LogD (pH = 7.4): -0.77062124
• Log P: 1.2426218
• 摩尔折射率: 80.2504 cm^3
• 极化性: 30.809694 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7