(3R,4R)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 728433
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C22H31N3O2/c1-17-7-8-22(27-17)19-6-4-3-5-18(19)15-24-10-9-20(21(26)16-24)25-13-11-23(2)12-14-25/h3-8,20-21,26H,9-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: WETKBILRIWWIOS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(5-methyl-2-furyl)benzyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.291139
• LogD (pH = 7.4): 0.030510372
• Log P: 2.005307
• 摩尔折射率: 109.8758 cm^3
• 极化性: 43.94099 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.17
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4