6-(methoxymethyl)-N-methyl-N-(piperidin-4-yl)pyridine-2-carboxamide

• ChemBase编号: 315676
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: C(=O)(N(C1CCNCC1)C)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C14H21N3O2/c1-17(12-6-8-15-9-7-12)14(18)13-5-3-4-11(16-13)10-19-2/h3-5,12,15H,6-10H2,1-2H3
• InChIKey: YBCKKCKNNDRCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-methyl-N-(piperidin-4-yl)pyridine-2-carboxamide
• IUPAC传统名: 6-(methoxymethyl)-N-methyl-N-(piperidin-4-yl)pyridine-2-carboxamide
• 别名: 6-(methoxymethyl)-N-methyl-N-piperidin-4-ylpyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1797426
• LogD (pH = 7.4): -2.4948452
• Log P: 0.040422957
• 摩尔折射率: 73.6022 cm^3
• 极化性: 28.490116 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4