3-(3-methoxypropyl)-1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 653518
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C1(C(=O)O)(CN(Cc2oc(C(=O)NC)cc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1ccc(o1)C(=O)NC)C(=O)O
• InChI: InChI=1S/C17H26N2O5/c1-18-15(20)14-6-5-13(24-14)11-19-9-3-7-17(12-19,16(21)22)8-4-10-23-2/h5-6H,3-4,7-12H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: LBIAEUNUYMXLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-{[5-(methylcarbamoyl)furan-2-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-({5-[(methylamino)carbonyl]-2-furyl}methyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5218713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8760151
• LogD (pH = 7.4): -1.8996657
• Log P: -1.8742194
• 摩尔折射率: 89.455 cm^3
• 极化性: 34.206955 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.11
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 8