1-{4-hydroxy-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 438370
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n1c(cc(o1)CC1(CCN(C(=O)Cc2nc(sc2)C)CC1)O)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cc1onc(c1)c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C21H23N3O3S/c1-15-22-17(14-28-15)11-20(25)24-9-7-21(26,8-10-24)13-18-12-19(23-27-18)16-5-3-2-4-6-16/h2-6,12,14,26H,7-11,13H2,1H3
• InChIKey: LSXMCKVEMSFCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.291932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.761634
• LogD (pH = 7.4): 1.7629776
• Log P: 1.7629949
• 摩尔折射率: 107.4339 cm^3
• 极化性: 42.146984 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.35
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5