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

• ChemBase编号: 859076
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c1(ncc(s1)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(s1)c1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2S/c29-25(16-21-15-23(27-30-21)19-7-3-1-4-8-19)11-13-28(14-12-25)18-22-17-26-24(31-22)20-9-5-2-6-10-20/h1-10,15,17,29H,11-14,16,18H2
• InChIKey: KQDGJNYSRWIHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7497301
• LogD (pH = 7.4): 3.4910736
• Log P: 4.074528
• 摩尔折射率: 133.8704 cm^3
• 极化性: 49.15407 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.01
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6