2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(pyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 705856
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: c1(C(C(=O)NCCCN2CCCC2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCCCN1CCCC1)C
• InChI: InChI=1S/C17H26FN3O/c1-20(2)16(14-8-3-4-9-15(14)18)17(22)19-10-7-13-21-11-5-6-12-21/h3-4,8-9,16H,5-7,10-13H2,1-2H3,(H,19,22)
• InChIKey: JRQQDYXWACXVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(pyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(pyrrolidin-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[3-(1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.612653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4990325
• LogD (pH = 7.4): -0.31399202
• Log P: 1.6484193
• 摩尔折射率: 87.7914 cm^3
• 极化性: 33.763474 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: 2.12
• LOG S: -3.25
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7