N-(2-methoxy-2-methylpropyl)-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 349312
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCC(OC)(C)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCC(OC)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,25-4)13-20-18(23)15-8-9-17(22)21(12-15)11-14-6-5-7-16(10-14)24-3/h5-7,10,15H,8-9,11-13H2,1-4H3,(H,20,23)
• InChIKey: KNIBZFNEKTWHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.392816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1009986
• LogD (pH = 7.4): 1.1009989
• Log P: 1.1009989
• 摩尔折射率: 95.7367 cm^3
• 极化性: 37.3354 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5