2-hydroxy-4-methyl-N-[3-(pyridin-3-yl)propyl]pentanamide

• ChemBase编号: 787462
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(=O)(C(CC(C)C)O)NCCCc1cnccc1
• Canonical SMILES: CC(CC(C(=O)NCCCc1cccnc1)O)C
• InChI: InChI=1S/C14H22N2O2/c1-11(2)9-13(17)14(18)16-8-4-6-12-5-3-7-15-10-12/h3,5,7,10-11,13,17H,4,6,8-9H2,1-2H3,(H,16,18)
• InChIKey: GKRCBVQBEIBNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-[3-(pyridin-3-yl)propyl]pentanamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-[3-(pyridin-3-yl)propyl]pentanamide
• 别名: 2-hydroxy-4-methyl-N-(3-pyridin-3-ylpropyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.170126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.346589
• LogD (pH = 7.4): 1.4377128
• Log P: 1.4390446
• 摩尔折射率: 71.044 cm^3
• 极化性: 27.828312 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.02
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7