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

• ChemBase编号: 340705
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(c2c(occ2)ccn1)N1CCC(C(=O)O)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)c1nccc2c1cco2)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-26-16-4-2-3-15(13-16)14-21(20(24)25)7-10-23(11-8-21)19-17-6-12-27-18(17)5-9-22-19/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,24,25)
• InChIKey: FBSCQWQZZGGIGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 4.55306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5348296
• LogD (pH = 7.4): 0.993655
• Log P: 2.6644301
• 摩尔折射率: 101.5264 cm^3
• 极化性: 39.73315 Å^3

Provided by Chembridge

• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.34