(3S,4R)-1-(3,4-diethoxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 829327
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)OCC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H25NO5/c1-4-22-13-7-6-12(10-14(13)23-5-2)16(20)18-9-8-17(3,21)15(19)11-18/h6-7,10,15,19,21H,4-5,8-9,11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: LLTFSVOVBAYFQH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,4-diethoxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(3,4-diethoxybenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(3,4-diethoxybenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5778531
• LogD (pH = 7.4): 0.57785285
• Log P: 0.5778532
• 摩尔折射率: 86.813 cm^3
• 极化性: 33.48068 Å^3
• 极化表面积: 79.23 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: 2
• Log P: 1.88
• LOG S: -3.16
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5