4-(2-methoxyphenoxy)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 676972
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1ccc(o1)c1cc[nH]n1)C(=O)O
• InChI: InChI=1S/C21H23N3O5/c1-27-18-4-2-3-5-19(18)29-21(20(25)26)9-12-24(13-10-21)14-15-6-7-17(28-15)16-8-11-22-23-16/h2-8,11H,9-10,12-14H2,1H3,(H,22,23)(H,25,26)
• InChIKey: PTIPMKFOHJPZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.64433
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29568508
• LogD (pH = 7.4): -0.332837
• Log P: -0.29350945
• 摩尔折射率: 105.8925 cm^3
• 极化性: 41.960556 Å^3
• 极化表面积: 100.82 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: 2.55
• LOG S: -6.34
• 极化表面积: 100.82 Å^2
• 可自由旋转的化学键: 7