3-(3-chloro-1,2-oxazol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 852043
• 分子式: C16H19ClN2O3S
• 平均质量: 354.85166
• 单一同位素质量: 354.08049116
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3cc(no3)Cl)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H19ClN2O3S/c1-10-5-7-23-16(10)12-4-6-19(9-13(12)20)15(21)3-2-11-8-14(17)18-22-11/h5,7-8,12-13,20H,2-4,6,9H2,1H3/t12-,13-/m1/s1
• InChIKey: REWFNLGRGUACMZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3493752
• LogD (pH = 7.4): 2.3493752
• Log P: 2.3493752
• 摩尔折射率: 90.9782 cm^3
• 极化性: 34.21676 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: 1.7
• LOG S: -3.24
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4