N-[(1-{[4-(2-fluorophenyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 714518
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(Cc2ccc(c3c(F)cccc3)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C21H25FN2O/c1-16(25)23-14-17-10-12-24(13-11-17)15-18-6-8-19(9-7-18)20-4-2-3-5-21(20)22/h2-9,17H,10-15H2,1H3,(H,23,25)
• InChIKey: NBHBKYORIAKHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(2-fluorophenyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(2-fluorophenyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[(2'-fluoro-4-biphenylyl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.202066
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.05368452
• LogD (pH = 7.4): 1.4892828
• Log P: 3.195195
• 摩尔折射率: 99.5969 cm^3
• 极化性: 39.52297 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5