1-[(4-hydroxy-3-methylphenyl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 361012
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc(c(c1)C)O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H25NO4/c1-17-14-18(6-9-22(17)26)16-25-12-10-24(11-13-25,23(27)28)29-21-8-7-19-4-2-3-5-20(19)15-21/h2-9,14-15,26H,10-13,16H2,1H3,(H,27,28)
• InChIKey: UXWQLSFFXVLERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3-methylphenyl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-hydroxy-3-methylphenyl)methyl]-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(4-hydroxy-3-methylbenzyl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3721757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7412415
• LogD (pH = 7.4): 1.7138438
• Log P: 1.7422065
• 摩尔折射率: 112.1816 cm^3
• 极化性: 44.67748 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -7.27
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5