4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol

• ChemBase编号: 383789
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1c(cc(o1)CC1(CCN(Cc2nccs2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1nccs1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c23-19(6-9-22(10-7-19)14-18-20-8-11-25-18)13-16-12-17(21-24-16)15-4-2-1-3-5-15/h1-5,8,11-12,23H,6-7,9-10,13-14H2
• InChIKey: OHSWABJQUAHQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• 别名: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-(1,3-thiazol-2-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82845896
• LogD (pH = 7.4): 1.921944
• Log P: 1.9904852
• 摩尔折射率: 98.3117 cm^3
• 极化性: 38.856556 Å^3
• 极化表面积: 62.39 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: 1.59
• LOG S: -3.85
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5