1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 539589
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(=O)(C(=O)c1occc1)N1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C23H29N3O4/c27-20-17-26(23(29)22(28)21-7-4-16-30-21)11-9-19(20)25-14-12-24(13-15-25)10-8-18-5-2-1-3-6-18/h1-7,16,19-20,27H,8-15,17H2/t19-,20-/m1/s1
• InChIKey: WEEYOQXICLWVJN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-{(3R*,4R*)-3-hydroxy-4-[4-(2-phenylethyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.204088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8559461
• LogD (pH = 7.4): 0.8668725
• Log P: 1.3879089
• 摩尔折射率: 114.2281 cm^3
• 极化性: 44.13919 Å^3
• 极化表面积: 77.23 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.84
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6