N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 551448
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N(C(=O)CCc1ccncc1)[C@@H]([C@H](CC)C)CO
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C14H22N2O2/c1-3-11(2)13(10-17)16-14(18)5-4-12-6-8-15-9-7-12/h6-9,11,13,17H,3-5,10H2,1-2H3,(H,16,18)/t11-,13+/m0/s1
• InChIKey: AKRONKNNZFUAMD-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(pyridin-4-yl)propanamide
• 别名: N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 14.955059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.196595
• LogD (pH = 7.4): 1.3114197
• Log P: 1.3131607
• 摩尔折射率: 70.8363 cm^3
• 极化性: 27.828104 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: 0.76
• LOG S: -0.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7