N-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 838798
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: C(=O)(C1CN(CCNC(=O)C)CCC1)c1cc(c(cc1)c1ccccc1)F
• Canonical SMILES: CC(=O)NCCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c1-16(26)24-11-13-25-12-5-8-19(15-25)22(27)18-9-10-20(21(23)14-18)17-6-3-2-4-7-17/h2-4,6-7,9-10,14,19H,5,8,11-13,15H2,1H3,(H,24,26)
• InChIKey: FFOHQNANAQFYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethyl}acetamide
• 别名: N-(2-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}ethyl)acetamide

理论计算性质

JChem

• Log P: 2.9852166
• 摩尔折射率: 104.7793 cm^3
• 极化性: 41.40333 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.26599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2008998
• LogD (pH = 7.4): 2.7377646

Provided by Chembridge

• Log P: 3.45
• LOG S: -4.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1