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

• ChemBase编号: 485724
• 分子式: C20H19FN2O3
• 平均质量: 354.3748632
• 单一同位素质量: 354.1379707
• SMILES: C1(CN(c2c3c(occ3)ccn2)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccc2c1cco2)Cc1ccccc1F
• InChI: InChI=1S/C20H19FN2O3/c21-16-5-2-1-4-14(16)12-20(19(24)25)8-3-10-23(13-20)18-15-7-11-26-17(15)6-9-22-18/h1-2,4-7,9,11H,3,8,10,12-13H2,(H,24,25)
• InChIKey: JYPUKUQTYHXBAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6038976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.046234
• LogD (pH = 7.4): 1.5043063
• Log P: 3.164809
• 摩尔折射率: 95.1256 cm^3
• 极化性: 36.88026 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.39
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4