methyl (2S)-2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 664873
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C16H23N3O4/c1-11-4-5-13(17-10-11)16(22)6-8-19(9-7-16)15(21)18-12(2)14(20)23-3/h4-5,10,12,22H,6-9H2,1-3H3,(H,18,21)/t12-/m0/s1
• InChIKey: JIOKSGTXSDBTCE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: methyl (2S)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonylamino]propanoate
• 别名: methyl N-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-L-alaninate

理论计算性质

JChem

• Acid pKa: 13.351096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.029146742
• LogD (pH = 7.4): 0.14600317
• Log P: 0.14773665
• 摩尔折射率: 83.9191 cm^3
• 极化性: 32.664635 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.01
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4