2-(cyclohex-1-en-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 511226
• 分子式: C13H16N2O
• 平均质量: 216.27894
• 单一同位素质量: 216.12626314
• SMILES: c1(c(C2=CCCCC2)nccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1cccnc1C1=CCCCC1
• InChI: InChI=1S/C13H16N2O/c1-14-13(16)11-8-5-9-15-12(11)10-6-3-2-4-7-10/h5-6,8-9H,2-4,7H2,1H3,(H,14,16)
• InChIKey: IMAVOHDIAUNAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-methylpyridine-3-carboxamide
• 别名: 2-cyclohex-1-en-1-yl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.866434
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.060091
• LogD (pH = 7.4): 2.0638351
• Log P: 2.063883
• 摩尔折射率: 64.5458 cm^3
• 极化性: 24.257921 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.6
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2