N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 412296
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: C(=O)(c1ccc(cc1)F)NCCNC(=O)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3O2/c16-13-3-1-12(2-4-13)15(21)19-8-7-18-14(20)9-11-5-6-17-10-11/h1-4,11,17H,5-10H2,(H,18,20)(H,19,21)
• InChIKey: HIRLPGYKQOXVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}-2-(pyrrolidin-3-yl)acetamide
• 别名: 4-fluoro-N-{2-[(pyrrolidin-3-ylacetyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.488479
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.1030152
• LogD (pH = 7.4): -3.0105934
• Log P: 0.13769135
• 摩尔折射率: 77.9718 cm^3
• 极化性: 29.602165 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 0.67
• LOG S: -1.91
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6