2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 825211
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(=O)NCC2CCN(CC2)C)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCC1CCN(CC1)C
• InChI: InChI=1S/C14H21N3O2/c1-17-8-5-11(6-9-17)10-16-13(18)12-4-3-7-15-14(12)19-2/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,16,18)
• InChIKey: ZQOHCPSVYFCWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
• 别名: 2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.105624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.498978
• LogD (pH = 7.4): -0.96089464
• Log P: 0.7540829
• 摩尔折射率: 74.922 cm^3
• 极化性: 28.480644 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: 1.37
• LOG S: -2.29
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4