1-{furo[3,2-c]pyridin-4-yl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 438145
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(CN(c2c3c(occ3)ccn2)CCC1)(C(=O)O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1nccc2c1cco2)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-26-16-5-2-4-15(12-16)13-21(20(24)25)8-3-10-23(14-21)19-17-7-11-27-18(17)6-9-22-19/h2,4-7,9,11-12H,3,8,10,13-14H2,1H3,(H,24,25)
• InChIKey: YJMFJGXQXHKMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{furo[3,2-c]pyridin-4-yl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-{furo[3,2-c]pyridin-4-yl}-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-furo[3,2-c]pyridin-4-yl-3-(3-methoxybenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5302005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.678339
• LogD (pH = 7.4): 1.1363134
• Log P: 2.8121738
• 摩尔折射率: 101.3724 cm^3
• 极化性: 39.733124 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 3.37
• LOG S: -4.36
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5