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

• ChemBase编号: 585168
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: c1(C(=O)NCCC(=O)NCCN2CCCCC2)c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCN1CCCCC1
• InChI: InChI=1S/C17H24FN3O2/c18-15-7-3-2-6-14(15)17(23)20-9-8-16(22)19-10-13-21-11-4-1-5-12-21/h2-3,6-7H,1,4-5,8-13H2,(H,19,22)(H,20,23)
• InChIKey: CWSYPHZCYKTXGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.251818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6317582
• LogD (pH = 7.4): 0.12894976
• Log P: 1.1910043
• 摩尔折射率: 87.9135 cm^3
• 极化性: 33.26915 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: 2.02
• LOG S: -3.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7