N-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 336257
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25FN2O2/c1-15-5-6-19(12-16(15)2)22(27)25-11-3-4-17(14-25)13-24-21(26)18-7-9-20(23)10-8-18/h5-10,12,17H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: HATJDBUPIWZYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-{[1-(3,4-dimethylbenzoyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8271387
• LogD (pH = 7.4): 3.8271391
• Log P: 3.8271394
• 摩尔折射率: 105.4439 cm^3
• 极化性: 39.09508 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4