1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 717902
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nc2CCCc2cc1C(=O)O)Oc1ccccc1
• InChI: InChI=1S/C21H22N2O5/c24-19(25)16-13-14-5-4-8-17(14)22-18(16)23-11-9-21(10-12-23,20(26)27)28-15-6-2-1-3-7-15/h1-3,6-7,13H,4-5,8-12H2,(H,24,25)(H,26,27)
• InChIKey: WRBWODCTJTZWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{3-carboxy-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-4-phenoxypiperidine-4-carboxylic acid
• 别名: 2-(4-carboxy-4-phenoxypiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5672734
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.92654043
• LogD (pH = 7.4): -2.5359776
• Log P: 1.1501157
• 摩尔折射率: 102.4654 cm^3
• 极化性: 38.69519 Å^3
• 极化表面积: 99.96 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.91
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 5