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

• ChemBase编号: 433790
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2c(occ2)ccn1)N1CCC(C(=O)O)(CC1)CCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccc2c1cco2)CCc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c24-20(25)21(9-6-16-4-2-1-3-5-16)10-13-23(14-11-21)19-17-8-15-26-18(17)7-12-22-19/h1-5,7-8,12,15H,6,9-11,13-14H2,(H,24,25)
• InChIKey: LVFXDBGNFACBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7232246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2957776
• LogD (pH = 7.4): 1.7620671
• Log P: 3.3848593
• 摩尔折射率: 99.6642 cm^3
• 极化性: 39.059544 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: 3.84
• LOG S: -4.64
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5