1-ethyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 591163
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C18H27N3O3/c1-6-21-10-14(7-8-16(21)22)18(23)20(4)11-15-13(3)17(24-5)12(2)9-19-15/h9,14H,6-8,10-11H2,1-5H3
• InChIKey: OLEUGMHBQWWMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02881932
• LogD (pH = 7.4): 0.8650345
• Log P: 0.92194897
• 摩尔折射率: 92.6848 cm^3
• 极化性: 35.59435 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5