2-(2-fluorophenyl)-2-hydroxy-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase编号: 724205
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: c1(C(C(=O)NCC2(N3CCCCC3)CCCC2)O)c(F)cccc1
• Canonical SMILES: O=C(C(c1ccccc1F)O)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C19H27FN2O2/c20-16-9-3-2-8-15(16)17(23)18(24)21-14-19(10-4-5-11-19)22-12-6-1-7-13-22/h2-3,8-9,17,23H,1,4-7,10-14H2,(H,21,24)
• InChIKey: MZIAKVMBDOWDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-2-hydroxy-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-2-hydroxy-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}acetamide
• 别名: 2-(2-fluorophenyl)-2-hydroxy-N-[(1-piperidin-1-ylcyclopentyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.112075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65669876
• LogD (pH = 7.4): 0.8733074
• Log P: 2.6027522
• 摩尔折射率: 92.103 cm^3
• 极化性: 35.819904 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.19
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5