[1-(2,3-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 408427
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: C(=O)(N1CC(Cc2ccc(F)cc2)(CO)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO2/c1-16-5-3-6-20(17(16)2)21(26)24-12-4-11-22(14-24,15-25)13-18-7-9-19(23)10-8-18/h3,5-10,25H,4,11-15H2,1-2H3
• InChIKey: BEPCLKSUSHZHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,3-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,3-dimethylbenzoyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,3-dimethylbenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3317237
• LogD (pH = 7.4): 4.331724
• Log P: 4.331724
• 摩尔折射率: 102.711 cm^3
• 极化性: 38.71416 Å^3
• 极化表面积: 40.54 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: 3.36
• LOG S: -4.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4