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

• ChemBase编号: 394890
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(C(=O)NCC2(COC2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C19H26N2O4/c1-19(12-25-13-19)11-20-18(23)15-7-8-17(22)21(10-15)9-14-5-3-4-6-16(14)24-2/h3-6,15H,7-13H2,1-2H3,(H,20,23)
• InChIKey: SCFWJKUHFRXQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[(3-methyl-3-oxetanyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.522654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6732876
• LogD (pH = 7.4): 0.673288
• Log P: 0.673288
• 摩尔折射率: 93.8178 cm^3
• 极化性: 36.614067 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5