1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 404560
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)CCC1)CC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CN1CCCC1=O
• InChI: InChI=1S/C18H22N2O5/c21-15-7-4-10-20(15)13-16(22)19-11-8-18(9-12-19,17(23)24)25-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,23,24)
• InChIKey: LGCWARDRYRNTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2-oxopyrrolidin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-oxopyrrolidin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5328422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.839279
• LogD (pH = 7.4): -3.244514
• Log P: 0.12080126
• 摩尔折射率: 88.9634 cm^3
• 极化性: 34.650665 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5