(3R,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 392537
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(OCc3ccccc3)ccc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-25-12-14-27(15-13-25)23-10-11-26(18-24(23)28)17-21-8-5-9-22(16-21)29-19-20-6-3-2-4-7-20/h2-9,16,23-24,28H,10-15,17-19H2,1H3/t23-,24-/m1/s1
• InChIKey: PTQGMFGGNDISDO-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(benzyloxy)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.299298
• LogD (pH = 7.4): 1.0215032
• Log P: 2.6650755
• 摩尔折射率: 118.2748 cm^3
• 极化性: 46.458305 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.56
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6