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

• ChemBase编号: 362783
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C22H25FN2O2/c1-16-5-2-3-7-19(16)13-21(26)25-12-4-6-17(15-25)14-24-22(27)18-8-10-20(23)11-9-18/h2-3,5,7-11,17H,4,6,12-15H2,1H3,(H,24,27)
• InChIKey: GYEKMEPLVZEKCD-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.2938828
• LogD (pH = 7.4): 3.2938833
• Log P: 3.2938833
• 摩尔折射率: 104.4541 cm^3
• 极化性: 39.384644 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5