4-(2-fluoro-5-methylphenoxy)-1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 351483
• 分子式: C21H24FNO5
• 平均质量: 389.4173632
• 单一同位素质量: 389.16385109
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(Cc2c(ccc(c2)O)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)O
• InChI: InChI=1S/C21H24FNO5/c1-14-3-5-17(22)19(11-14)28-21(20(25)26)7-9-23(10-8-21)13-15-12-16(24)4-6-18(15)27-2/h3-6,11-12,24H,7-10,13H2,1-2H3,(H,25,26)
• InChIKey: PIUKJSUYCARLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-(5-hydroxy-2-methoxybenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9638445
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7420425
• LogD (pH = 7.4): 0.55717224
• Log P: 0.7420208
• 摩尔折射率: 102.411 cm^3
• 极化性: 39.390194 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.06
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6