(3S,4S)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 350669
• 分子式: C15H21Cl2NO4
• 平均质量: 350.23754
• 单一同位素质量: 349.08476352
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H21Cl2NO4/c1-15(20)4-5-18(8-12(15)19)7-9-10(16)6-11(21-2)14(22-3)13(9)17/h6,12,19-20H,4-5,7-8H2,1-3H3/t12-,15-/m0/s1
• InChIKey: KUUAPVLDTKPLCV-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-(2,6-dichloro-3,4-dimethoxybenzyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9355052
• LogD (pH = 7.4): 1.6890308
• Log P: 1.715731
• 摩尔折射率: 86.5963 cm^3
• 极化性: 34.151253 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.76
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 4