N-ethyl-4-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 364262
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=O)(c1c(ccnc1)C)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnccc1C)CC1CCOCC1
• InChI: InChI=1S/C15H22N2O2/c1-3-17(11-13-5-8-19-9-6-13)15(18)14-10-16-7-4-12(14)2/h4,7,10,13H,3,5-6,8-9,11H2,1-2H3
• InChIKey: RXYIINOQZABIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-4-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
• 别名: N-ethyl-4-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2990721
• LogD (pH = 7.4): 1.3449564
• Log P: 1.345582
• 摩尔折射率: 75.8562 cm^3
• 极化性: 28.724142 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4