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

• ChemBase编号: 349023
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: c1(C(C(=O)NCCN2CCCC2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCN1CCCC1)C
• InChI: InChI=1S/C16H24FN3O/c1-19(2)15(13-6-5-7-14(17)12-13)16(21)18-8-11-20-9-3-4-10-20/h5-7,12,15H,3-4,8-11H2,1-2H3,(H,18,21)
• InChIKey: WJCQBAQRZFLVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.858152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3188534
• LogD (pH = 7.4): 0.49251032
• Log P: 1.5884596
• 摩尔折射率: 82.926 cm^3
• 极化性: 31.923927 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.76
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6