1-{2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 444804
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C20H28N2O3/c1-16-6-2-3-7-17(16)12-20(15-23)9-5-11-22(14-20)19(25)13-21-10-4-8-18(21)24/h2-3,6-7,23H,4-5,8-15H2,1H3
• InChIKey: ILAXNOSCPGXOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.059601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1668222
• LogD (pH = 7.4): 1.1668223
• Log P: 1.1668223
• 摩尔折射率: 97.3784 cm^3
• 极化性: 37.614502 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.88
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5