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

• ChemBase编号: 656010
• 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)Cc2ccc(OCc3ccccc3)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H33N3O2/c1-25-13-15-27(16-14-25)23-11-12-26(18-24(23)28)17-20-7-9-22(10-8-20)29-19-21-5-3-2-4-6-21/h2-10,23-24,28H,11-19H2,1H3/t23-,24-/m1/s1
• InChIKey: HWRXEYKEJOKOIQ-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3120034
• LogD (pH = 7.4): 1.0033904
• Log P: 2.6650755
• 摩尔折射率: 118.2748 cm^3
• 极化性: 46.45827 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