1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 606072
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C20H23NO5/c1-25-17-7-2-3-8-18(17)26-20(19(23)24)9-11-21(12-10-20)14-15-5-4-6-16(22)13-15/h2-8,13,22H,9-12,14H2,1H3,(H,23,24)
• InChIKey: SVSNOQITDDLHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-hydroxyphenyl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-hydroxybenzyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0150921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.08207466
• LogD (pH = 7.4): 0.0053458246
• Log P: 0.08047981
• 摩尔折射率: 97.1534 cm^3
• 极化性: 37.92829 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: 2.49
• LOG S: -5.42
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6