3-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 455380
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C24H28N4O3/c29-21-16-26(15-18-17-31-22-6-2-1-5-19(22)24(18)30)10-8-20(21)27-11-13-28(14-12-27)23-7-3-4-9-25-23/h1-7,9,17,20-21,29H,8,10-16H2/t20-,21-/m1/s1
• InChIKey: SPUOWEDRHKXABS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl]methyl}chromen-4-one
• 别名: 3-({(3R*,4R*)-3-hydroxy-4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}methyl)-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.223215
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5148368
• LogD (pH = 7.4): 1.5115545
• Log P: 1.9445428
• 摩尔折射率: 120.4001 cm^3
• 极化性: 46.075943 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.67
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4