N-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 616865
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(C(=O)C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccc(cc1)NC(=O)C)F
• InChI: InChI=1S/C22H25FN2O3/c1-15(26)24-19-8-5-16(6-9-19)13-25-11-3-4-17(14-25)22(27)20-12-18(23)7-10-21(20)28-2/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: OZKNTVBHZKBINX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.338443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9248659
• LogD (pH = 7.4): 2.6344154
• Log P: 3.1206408
• 摩尔折射率: 108.1883 cm^3
• 极化性: 40.718998 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5