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

• ChemBase编号: 513311
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O2/c23-20-10-8-17(9-11-20)6-7-18-4-2-12-25(14-18)15-19-3-1-5-21(13-19)27-16-22(24)26/h1,3,5,8-11,13,18H,2,4,6-7,12,14-16H2,(H2,24,26)
• InChIKey: WTPLQLLNFMZXSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52076584
• LogD (pH = 7.4): 2.0113888
• Log P: 3.8089943
• 摩尔折射率: 105.0977 cm^3
• 极化性: 40.588978 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