(3S,4S)-1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 513308
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: N1(Cc2c(cc(OCc3ccccc3)cc2)OC)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cc(OCc2ccccc2)ccc1CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C21H27NO4/c1-21(24)10-11-22(14-20(21)23)13-17-8-9-18(12-19(17)25-2)26-15-16-6-4-3-5-7-16/h3-9,12,20,23-24H,10-11,13-15H2,1-2H3/t20-,21-/m0/s1
• InChIKey: JPNGTDJIQMTIFN-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[4-(benzyloxy)-2-methoxyphenyl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[4-(benzyloxy)-2-methoxybenzyl]-4-methylpiperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.75
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.22270545
• LogD (pH = 7.4): 1.8674951
• Log P: 2.2321148
• 摩尔折射率: 101.5993 cm^3
• 极化性: 39.876236 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.479737
• 质子受体: 5