N-(1,3-dihydroxypropan-2-yl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 761473
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)CO)C1)Cc1c(OC)cccc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC)CO
• InChI: InChI=1S/C17H24N2O5/c1-24-15-5-3-2-4-12(15)8-19-9-13(6-7-16(19)22)17(23)18-14(10-20)11-21/h2-5,13-14,20-21H,6-11H2,1H3,(H,18,23)
• InChIKey: PIHZCQHLOCYKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.311029
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86961436
• LogD (pH = 7.4): -0.8696147
• Log P: -0.86961424
• 摩尔折射率: 87.891 cm^3
• 极化性: 34.24522 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.53
• LOG S: -2.51
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7