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

• ChemBase编号: 729502
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(c(cn2)C)OC)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C17H25N3O3/c1-5-20-10-13(6-7-15(20)21)17(22)19-9-14-12(3)16(23-4)11(2)8-18-14/h8,13H,5-7,9-10H2,1-4H3,(H,19,22)
• InChIKey: VHYKTSFEXBHBSI-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]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.1092005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25675407
• LogD (pH = 7.4): 0.6405245
• Log P: 0.6982729
• 摩尔折射率: 87.7881 cm^3
• 极化性: 33.758068 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.59
• LOG S: -2.03
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5