4-(4-chlorophenyl)-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 411907
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: C1(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)ON=C(C1)CCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C23H25ClN2O3/c24-19-9-7-18(8-10-19)23(28)12-14-26(15-13-23)22(27)21-16-20(25-29-21)11-6-17-4-2-1-3-5-17/h1-5,7-10,21,28H,6,11-16H2
• InChIKey: GECCSULHLFGZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.94718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6026957
• LogD (pH = 7.4): 3.6115515
• Log P: 3.6116657
• 摩尔折射率: 112.4388 cm^3
• 极化性: 43.757156 Å^3
• 极化表面积: 62.13 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: 4.34
• LOG S: -5.44
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5