3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 601294
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O)Cl
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C20H25ClN2O3/c21-19-14-17(26-22-19)7-9-20(25)23-12-10-16(11-13-23)18(24)8-6-15-4-2-1-3-5-15/h1-5,14,16,18,24H,6-13H2
• InChIKey: VHMVZQAUPNLDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-piperidinyl}-3-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.935225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9449635
• LogD (pH = 7.4): 2.9449637
• Log P: 2.9449637
• 摩尔折射率: 103.1029 cm^3
• 极化性: 39.165436 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 7