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

• ChemBase编号: 459301
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(N2CC(C(=O)O)(CCc3ccccc3)CCC2)c2c(occ2)ccn1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccc2c1cco2)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c24-20(25)21(11-7-16-5-2-1-3-6-16)10-4-13-23(15-21)19-17-9-14-26-18(17)8-12-22-19/h1-3,5-6,8-9,12,14H,4,7,10-11,13,15H2,(H,24,25)
• InChIKey: AQKSCLQAHBPEBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.701424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4399006
• LogD (pH = 7.4): 1.9036041
• Log P: 3.5344193
• 摩尔折射率: 99.5102 cm^3
• 极化性: 39.05952 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.7
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5