2-(3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 554677
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cc(OCC(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)COc1cccc(c1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C18H24N2O4/c21-17-7-3-9-20(17)15-5-2-8-19(12-15)11-14-4-1-6-16(10-14)24-13-18(22)23/h1,4,6,10,15H,2-3,5,7-9,11-13H2,(H,22,23)
• InChIKey: SDHYIFOVFZQCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (3-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3921251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5564182
• LogD (pH = 7.4): -1.6254878
• Log P: -1.5567223
• 摩尔折射率: 89.5453 cm^3
• 极化性: 34.91029 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 0.85
• LOG S: -2.35
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6