1-{1-[2-(2-hydroxyphenyl)acetyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 621853
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCC1)C1CN(C(=O)Cc2c(O)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)Cc1ccccc1O
• InChI: InChI=1S/C17H22N2O3/c20-15-7-2-1-5-13(15)11-17(22)18-9-3-6-14(12-18)19-10-4-8-16(19)21/h1-2,5,7,14,20H,3-4,6,8-12H2
• InChIKey: UTPRKUGUHHAHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(2-hydroxyphenyl)acetyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(2-hydroxyphenyl)acetyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(2-hydroxyphenyl)acetyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.286105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8858739
• LogD (pH = 7.4): 0.8803697
• Log P: 0.88594466
• 摩尔折射率: 83.3589 cm^3
• 极化性: 32.158432 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3