2-(4-{[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}phenyl)acetic acid

• ChemBase编号: 368420
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(C[C@H]([C@@](CC1)(O)CC)O)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C16H23NO4/c1-2-16(21)7-8-17(11-14(16)18)10-13-5-3-12(4-6-13)9-15(19)20/h3-6,14,18,21H,2,7-11H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: QZFATQMMZPWQNF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}phenyl)acetic acid
• IUPAC传统名: (4-{[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}phenyl)acetic acid
• 别名: (4-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.02581
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7497845
• LogD (pH = 7.4): -1.7721281
• Log P: -1.7426704
• 摩尔折射率: 79.8919 cm^3
• 极化性: 31.296827 Å^3
• 极化表面积: 81.0 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: 3
• Log P: 0.73
• LOG S: -4.03
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5