6-chloro-3-{[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 854941
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN3O3/c1-22-6-8-24(9-7-22)17-4-5-23(12-18(17)25)11-14-13-27-19-3-2-15(21)10-16(19)20(14)26/h2-3,10,13,17-18,25H,4-9,11-12H2,1H3/t17-,18-/m1/s1
• InChIKey: PCLALSMPFGGHRB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 6-chloro-3-{[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}chromen-4-one
• 别名: 6-chloro-3-{[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.223217
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.476433
• LogD (pH = 7.4): 0.43884885
• Log P: 1.2806821
• 摩尔折射率: 106.5498 cm^3
• 极化性: 41.480293 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.58
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3