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

• ChemBase编号: 723471
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O2/c1-23-9-11-25(12-10-23)19-7-8-24(15-20(19)26)14-18-5-6-21(27-18)16-3-2-4-17(22)13-16/h2-6,13,19-20,26H,7-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: PXEMTEUHJBCMJE-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7616203
• LogD (pH = 7.4): 0.5980742
• Log P: 2.3297913
• 摩尔折射率: 109.4084 cm^3
• 极化性: 44.007816 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: 2.65
• LOG S: -1.92
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 4