4-fluoro-N-({1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 614858
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2O3/c1-29-21-11-4-17(5-12-21)6-13-22(27)26-14-2-3-18(16-26)15-25-23(28)19-7-9-20(24)10-8-19/h4-5,7-12,18H,2-3,6,13-16H2,1H3,(H,25,28)
• InChIKey: AGAXDYOISMYWMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0673587
• LogD (pH = 7.4): 3.0673592
• Log P: 3.0673592
• 摩尔折射率: 110.4771 cm^3
• 极化性: 41.991604 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6