2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(furan-2-yl)propanoic acid

• ChemBase编号: 560871
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(C(=O)O)Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(C(=O)O)Cc1ccco1
• InChI: InChI=1S/C18H24N2O5/c21-16(19-15(18(23)24)11-14-5-2-10-25-14)12-6-8-20(9-7-12)17(22)13-3-1-4-13/h2,5,10,12-13,15H,1,3-4,6-9,11H2,(H,19,21)(H,23,24)
• InChIKey: BZVDPZDMKNXASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(furan-2-yl)propanoic acid
• IUPAC传统名: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-3-(furan-2-yl)propanoic acid
• 别名: N-{[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}-3-(2-furyl)alanine

理论计算性质

JChem

• Acid pKa: 3.9514008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8903189
• LogD (pH = 7.4): -2.5203958
• Log P: 0.6658919
• 摩尔折射率: 89.0591 cm^3
• 极化性: 34.545345 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6