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

• ChemBase编号: 337804
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)NCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C19H26N4O4/c1-27-16-5-3-2-4-14(16)12-23-13-15(6-7-17(23)24)18(25)20-8-10-22-11-9-21-19(22)26/h2-5,15H,6-13H2,1H3,(H,20,25)(H,21,26)
• InChIKey: ZLQUPSRZSYWHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-6-oxo-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.912811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58503294
• LogD (pH = 7.4): -0.58503294
• Log P: -0.5850328
• 摩尔折射率: 99.5309 cm^3
• 极化性: 38.302284 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.11
• LOG S: -3.27
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6