N-(3-fluorophenyl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 681364
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: N1(Cc2ccc(C(=O)Nc3cc(F)ccc3)cc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1ccc(cc1)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c22-18-4-3-5-19(14-18)23-21(26)17-9-7-16(8-10-17)15-24-12-2-1-6-20(24)11-13-25/h3-5,7-10,14,20,25H,1-2,6,11-13,15H2,(H,23,26)
• InChIKey: UUSZVBXCSZIYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(3-fluorophenyl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• 别名: N-(3-fluorophenyl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.40818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22116172
• LogD (pH = 7.4): 1.8078189
• Log P: 3.4292202
• 摩尔折射率: 103.3205 cm^3
• 极化性: 38.731285 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.68
• LOG S: -4.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6