4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-oxo-N-phenylbutanamide

• ChemBase编号: 582700
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)CCC(=O)Nc2ccccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(Nc1ccccc1)CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H22N2O4/c1-16(22)9-10-18(11-13(16)19)15(21)8-7-14(20)17-12-5-3-2-4-6-12/h2-6,13,19,22H,7-11H2,1H3,(H,17,20)/t13-,16+/m0/s1
• InChIKey: KARLFNZQYPLXMI-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-oxo-N-phenylbutanamide
• IUPAC传统名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-oxo-N-phenylbutanamide
• 别名: 4-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-oxo-N-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.3899145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41543004
• LogD (pH = 7.4): -0.41543043
• Log P: -0.41542998
• 摩尔折射率: 82.8895 cm^3
• 极化性: 31.694914 Å^3
• 极化表面积: 89.87 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: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.92
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4