4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 672114
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C1(C(=O)N2CCC(CC2)(O)CO)CN(C(=O)C1)Cc1c(OC)cccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C19H26N2O5/c1-26-16-5-3-2-4-14(16)11-21-12-15(10-17(21)23)18(24)20-8-6-19(25,13-22)7-9-20/h2-5,15,22,25H,6-13H2,1H3
• InChIKey: CEEMRDYTVJSVDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2183439
• LogD (pH = 7.4): -1.2183437
• Log P: -1.2183436
• 摩尔折射率: 95.8381 cm^3
• 极化性: 37.19324 Å^3
• 极化表面积: 90.31 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.67
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5