1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 850899
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H22N2O4/c20-15-3-1-2-12(8-15)10-18-6-4-14(5-7-18)19-11-13(17(22)23)9-16(19)21/h1-3,8,13-14,20H,4-7,9-11H2,(H,22,23)
• InChIKey: MCKBNDMNWFRHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[1-(3-hydroxybenzyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0404286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.245747
• LogD (pH = 7.4): -2.3293295
• Log P: -2.2403367
• 摩尔折射率: 85.2851 cm^3
• 极化性: 33.006084 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.0
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4