(3S,4R)-4-(3-methylthiophen-2-yl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 381406
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-3-4-12-9-14(18-22-12)17(21)19-7-5-13(15(20)10-19)16-11(2)6-8-23-16/h6,8-9,13,15,20H,3-5,7,10H2,1-2H3/t13-,15-/m1/s1
• InChIKey: UPJXJECUSUHLSM-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8888285
• LogD (pH = 7.4): 2.8888283
• Log P: 2.8888285
• 摩尔折射率: 90.3309 cm^3
• 极化性: 33.76195 Å^3
• 极化表面积: 66.57 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: 2.45
• LOG S: -3.73
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4