(3S,4R)-1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 613165
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)C2CCN(C(=O)c3cc(OC)ccc3)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C20H28N2O5/c1-20(26)8-11-22(13-17(20)23)18(24)14-6-9-21(10-7-14)19(25)15-4-3-5-16(12-15)27-2/h3-5,12,14,17,23,26H,6-11,13H2,1-2H3/t17-,20+/m0/s1
• InChIKey: SBLLZSQAMJGQHX-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[1-(3-methoxybenzoyl)piperidine-4-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[1-(3-methoxybenzoyl)piperidin-4-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2645721
• LogD (pH = 7.4): -0.26457167
• Log P: -0.26457128
• 摩尔折射率: 100.8501 cm^3
• 极化性: 38.81819 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3