1-{1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 561285
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(ccc(c2)O)OC)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)N1CCCC1=O)O
• InChI: InChI=1S/C17H24N2O3/c1-22-16-5-4-15(20)11-13(16)12-18-9-6-14(7-10-18)19-8-2-3-17(19)21/h4-5,11,14,20H,2-3,6-10,12H2,1H3
• InChIKey: VASUEFICGPEYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-[1-(5-hydroxy-2-methoxybenzyl)piperidin-4-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.834285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0179327
• LogD (pH = 7.4): 0.60054415
• Log P: 0.93410945
• 摩尔折射率: 85.6624 cm^3
• 极化性: 33.141438 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4