1-{1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 484062
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)CCC1)C1CN(Cc2cc(c(c(c2)OCC)O)Cl)CCC1
• Canonical SMILES: CCOc1cc(CN2CCCC(C2)N2CCCC2=O)cc(c1O)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-2-24-16-10-13(9-15(19)18(16)23)11-20-7-3-5-14(12-20)21-8-4-6-17(21)22/h9-10,14,23H,2-8,11-12H2,1H3
• InChIKey: AKSQRIBSRXJRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-[1-(3-chloro-5-ethoxy-4-hydroxybenzyl)piperidin-3-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 8.482107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8277379
• LogD (pH = 7.4): 2.1661327
• Log P: 2.1821294
• 摩尔折射率: 94.995 cm^3
• 极化性: 36.892563 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5