1-[(2-carboxyphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 594977
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2c(C(=O)O)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ccccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C21H23NO6/c1-27-17-8-4-5-9-18(17)28-21(20(25)26)10-12-22(13-11-21)14-15-6-2-3-7-16(15)19(23)24/h2-9H,10-14H2,1H3,(H,23,24)(H,25,26)
• InChIKey: GARPLDPBKMNLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-carboxyphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-carboxyphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-carboxybenzyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7056308
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.054777
• LogD (pH = 7.4): -3.377375
• Log P: -0.20332924
• 摩尔折射率: 102.4287 cm^3
• 极化性: 39.673267 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.9
• LOG S: -6.56
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7