2-[4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide

• ChemBase编号: 630141
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(Cc2ccc(OCC(=O)N)cc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c23-20-9-5-17(6-10-20)3-4-18-2-1-13-25(14-18)15-19-7-11-21(12-8-19)27-16-22(24)26/h5-12,18H,1-4,13-16H2,(H2,24,26)
• InChIKey: QNSHEFIRIVVQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[4-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)phenoxy]acetamide
• 别名: 2-[4-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.339138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50667936
• LogD (pH = 7.4): 1.9754082
• Log P: 3.8089943
• 摩尔折射率: 105.0977 cm^3
• 极化性: 40.588943 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.16
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 8