2-(4-fluorophenyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 831252
• 分子式: C20H23FN2O
• 平均质量: 326.4078232
• 单一同位素质量: 326.17944159
• SMILES: N1(CC(CN(C(=O)Cc2ccc(F)cc2)C)CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H23FN2O/c1-22(20(24)13-16-7-9-18(21)10-8-16)14-17-11-12-23(15-17)19-5-3-2-4-6-19/h2-10,17H,11-15H2,1H3
• InChIKey: KUEFDUOJIQFXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(4-fluorophenyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2181027
• LogD (pH = 7.4): 3.3673434
• Log P: 3.3696208
• 摩尔折射率: 95.2654 cm^3
• 极化性: 35.92123 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5