{4-[(4-chlorophenyl)methyl]-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 629785
• 分子式: C23H23ClN2O3
• 平均质量: 410.89332
• 单一同位素质量: 410.13972029
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1onc(c1)c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN2O3/c24-19-8-6-17(7-9-19)15-23(16-27)10-12-26(13-11-23)22(28)21-14-20(25-29-21)18-4-2-1-3-5-18/h1-9,14,27H,10-13,15-16H2
• InChIKey: NSXVCLIXSAPSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(4-chlorobenzyl)-1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.927939
• LogD (pH = 7.4): 3.927939
• Log P: 3.927939
• 摩尔折射率: 113.4547 cm^3
• 极化性: 44.26175 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.57
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5