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

• ChemBase编号: 834396
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: N1(C(=O)COc2ccc(cc2)OC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O4/c1-28-19-8-10-20(11-9-19)29-15-21(26)25-12-2-3-16(14-25)13-24-22(27)17-4-6-18(23)7-5-17/h4-11,16H,2-3,12-15H2,1H3,(H,24,27)
• InChIKey: HBUMZHOCZMOHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.756388
• 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: 40.85922 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: 2.76
• LOG S: -4.39
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6