3-[(4-fluorophenyl)formamido]-N-[2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 372204
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCCN1CCCC1
• Canonical SMILES: O=C(NCCN1CCCC1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O2/c17-14-5-3-13(4-6-14)16(22)19-8-7-15(21)18-9-12-20-10-1-2-11-20/h3-6H,1-2,7-12H2,(H,18,21)(H,19,22)
• InChIKey: ARHAPGFAQYCHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 4-fluoro-N-{3-oxo-3-[(2-pyrrolidin-1-ylethyl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.521045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1782928
• LogD (pH = 7.4): -0.43874073
• Log P: 0.7464356
• 摩尔折射率: 83.3125 cm^3
• 极化性: 31.433882 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.87
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7