1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one

• ChemBase编号: 740323
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3nc4c(nc3O)cccc4)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H23N3O3S/c1-13-9-11-28-20(13)14-8-10-24(12-18(14)25)19(26)7-6-17-21(27)23-16-5-3-2-4-15(16)22-17/h2-5,9,11,14,18,25H,6-8,10,12H2,1H3,(H,23,27)/t14-,18-/m1/s1
• InChIKey: PEOVZLXWACQWJX-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(3-hydroxyquinoxalin-2-yl)propan-1-one
• 别名: 3-{3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-3-oxopropyl}quinoxalin-2-ol

理论计算性质

JChem

• Acid pKa: 11.039068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8871403
• LogD (pH = 7.4): 2.8870566
• Log P: 2.887155
• 摩尔折射率: 106.9016 cm^3
• 极化性: 42.496315 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 2.56
• LOG S: -4.28
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4