1-(3-methylfuran-2-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 488406
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: C(=O)(c1c(cco1)C)N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1occc1C)Oc1cccnc1C
• InChI: InChI=1S/C18H20N2O5/c1-12-5-11-24-15(12)16(21)20-9-6-18(7-10-20,17(22)23)25-14-4-3-8-19-13(14)2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: QCCPATJHMBEVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylfuran-2-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methylfuran-2-carbonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(3-methyl-2-furoyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7021234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5914894
• LogD (pH = 7.4): -1.9418548
• Log P: -0.4486367
• 摩尔折射率: 88.9051 cm^3
• 极化性: 33.862267 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.35
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4