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

• ChemBase编号: 833654
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccncc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccncc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-21(8-12-24(13-9-21)16-17-6-10-22-11-7-17)15-19-14-20(23-26-19)18-4-2-1-3-5-18/h1-7,10-11,14,25H,8-9,12-13,15-16H2
• InChIKey: IFEVOKVNKNGQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22857788
• LogD (pH = 7.4): 1.5017887
• Log P: 2.0408535
• 摩尔折射率: 101.6194 cm^3
• 极化性: 40.200607 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: 1.52
• LOG S: -3.83
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5