1-[(2-methoxyphenyl)methyl]-6-oxo-N-[2-(propan-2-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 329639
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOC(C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCOC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)25-11-10-20-19(23)16-8-9-18(22)21(13-16)12-15-6-4-5-7-17(15)24-3/h4-7,14,16H,8-13H2,1-3H3,(H,20,23)
• InChIKey: IIFRYPJQRKDQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[2-(propan-2-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-isopropoxyethyl)-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.553576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1772301
• LogD (pH = 7.4): 1.1772301
• Log P: 1.1772302
• 摩尔折射率: 95.8471 cm^3
• 极化性: 37.335606 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.1
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6