(3S,4S)-4-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidine-3,4-diol

• ChemBase编号: 437030
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: CN1CCN(CC1)CCOc1ccccc1CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C20H33N3O3/c1-20(25)7-8-23(16-19(20)24)15-17-5-3-4-6-18(17)26-14-13-22-11-9-21(2)10-12-22/h3-6,19,24-25H,7-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: IQTMQFBUOHQDAU-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.417312
• LogD (pH = 7.4): -0.90776306
• Log P: 0.531077
• 摩尔折射率: 104.5927 cm^3
• 极化性: 41.143833 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -0.77
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 6