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

• ChemBase编号: 638602
• 分子式: C16H21ClN2O2
• 平均质量: 308.80314
• 单一同位素质量: 308.1291556
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)N1CCCC1=O)O
• InChI: InChI=1S/C16H21ClN2O2/c17-13-3-4-15(20)12(10-13)11-18-8-5-14(6-9-18)19-7-1-2-16(19)21/h3-4,10,14,20H,1-2,5-9,11H2
• InChIKey: NPDMAYQNVNQDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.638171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91745585
• LogD (pH = 7.4): 0.72196466
• Log P: 0.9576703
• 摩尔折射率: 84.004 cm^3
• 极化性: 32.49129 Å^3
• 极化表面积: 43.78 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: 1.83
• LOG S: -2.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3