1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 837459
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncncc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C20H24N4O3/c1-23(13-17-9-10-21-14-22-17)20(26)16-7-8-19(25)24(12-16)11-15-5-3-4-6-18(15)27-2/h3-6,9-10,14,16H,7-8,11-13H2,1-2H3
• InChIKey: AUUWSZLOZAOFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-methyl-6-oxo-N-(4-pyrimidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5569103
• LogD (pH = 7.4): 0.5569331
• Log P: 0.5569334
• 摩尔折射率: 101.2876 cm^3
• 极化性: 38.921978 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.16
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5