4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-ol

• ChemBase编号: 327047
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c3ncccc3ccc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cccc2c1nccc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c29-25(17-22-16-23(27-30-22)19-6-2-1-3-7-19)11-14-28(15-12-25)18-21-9-4-8-20-10-5-13-26-24(20)21/h1-10,13,16,29H,11-12,14-15,17-18H2
• InChIKey: ZTSSGYVWBPMKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(quinolin-8-ylmethyl)piperidin-4-ol
• 别名: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-(8-quinolinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5604625
• LogD (pH = 7.4): 2.3159182
• Log P: 3.4161806
• 摩尔折射率: 117.6976 cm^3
• 极化性: 47.77864 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: 2.9
• LOG S: -5.11
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5