(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 372863
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1([C@H]2[C@@H](CN(Cc3cc(no3)c3ccccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N2O2S/c1-14-8-10-25-20(14)17-7-9-22(13-19(17)23)12-16-11-18(21-24-16)15-5-3-2-4-6-15/h2-6,8,10-11,17,19,23H,7,9,12-13H2,1H3/t17-,19-/m1/s1
• InChIKey: MGWOZYQMSNXGMX-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.3517475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4451611
• LogD (pH = 7.4): 3.2115319
• Log P: 3.932807
• 摩尔折射率: 100.7408 cm^3
• 极化性: 39.648663 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.89
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4