3-({2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase编号: 476701
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CC(=O)NCc1cc(C(=O)O)ccc1C
• Canonical SMILES: O=C(CN1CC[C@H]([C@@H](C1)O)N)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-10-2-3-11(16(22)23)6-12(10)7-18-15(21)9-19-5-4-13(17)14(20)8-19/h2-3,6,13-14,20H,4-5,7-9,17H2,1H3,(H,18,21)(H,22,23)/t13-,14-/m1/s1
• InChIKey: QHNYFQQWTSGDSI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC传统名: 3-({2-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• 别名: 3-[({[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]acetyl}amino)methyl]-4-methylbenzoic acid

理论计算性质

JChem

• Acid pKa: 4.112931
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4077117
• LogD (pH = 7.4): -2.7814093
• Log P: -2.7729053
• 摩尔折射率: 86.1805 cm^3
• 极化性: 33.33133 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: 6
• 质子供体: 4
• Log P: 0.18
• LOG S: -3.01
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 5