(2S)-2-[(4-hydroxy-1-methylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 637733
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H23N3O4/c1-19-8-6-16(23,7-9-19)15(22)18-13(14(17)21)10-11-2-4-12(20)5-3-11/h2-5,13,20,23H,6-10H2,1H3,(H2,17,21)(H,18,22)/t13-/m0/s1
• InChIKey: JDRQZAWEBULQSU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-hydroxy-1-methylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(4-hydroxy-1-methylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.532738
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.5441232
• LogD (pH = 7.4): -1.7796651
• Log P: -0.9821094
• 摩尔折射率: 85.5563 cm^3
• 极化性: 33.219063 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.75
• LOG S: -1.63
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5