(3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 473400
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1([C@H]2[C@@H](CN(Cc3cc(c(c(c3)C)O)C)CC2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C19H31N3O2/c1-14-10-16(11-15(2)19(14)24)12-21-5-4-17(18(23)13-21)22-8-6-20(3)7-9-22/h10-11,17-18,23-24H,4-9,12-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: GBCBLSXVEVJRJT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-hydroxy-3,5-dimethylbenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.229408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3456433
• LogD (pH = 7.4): -0.018715974
• Log P: 1.5837119
• 摩尔折射率: 99.2623 cm^3
• 极化性: 38.4623 Å^3
• 极化表面积: 50.18 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: 0.89
• LOG S: -0.29
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 3