N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 401264
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1nc(cc(n1)C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-15-11-16(2)25-20(24-15)9-10-23-22(28)18-7-8-21(27)26(14-18)13-17-5-4-6-19(12-17)29-3/h4-6,11-12,18H,7-10,13-14H2,1-3H3,(H,23,28)
• InChIKey: YRDKUINURMVQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.167237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3329856
• LogD (pH = 7.4): 1.3337383
• Log P: 1.3337479
• 摩尔折射率: 110.3062 cm^3
• 极化性: 42.446297 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.05
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6