4-fluoro-N-({1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 492314
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: N1(C(=O)COc2c(OC)cccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O4/c1-28-19-6-2-3-7-20(19)29-15-21(26)25-12-4-5-16(14-25)13-24-22(27)17-8-10-18(23)11-9-17/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,24,27)
• InChIKey: IXFJCDHZXGTFJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.756322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.305354
• LogD (pH = 7.4): 2.3053544
• Log P: 2.3053544
• 摩尔折射率: 107.1163 cm^3
• 极化性: 40.861588 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.37
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6