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

• ChemBase编号: 860269
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(C(Cc2ccccc2)O)CC1)Cl
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCc1onc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H23ClN2O3/c20-18-13-16(25-21-18)6-7-19(24)22-10-8-15(9-11-22)17(23)12-14-4-2-1-3-5-14/h1-5,13,15,17,23H,6-12H2
• InChIKey: LQSPFTIMKAHLMJ-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-2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5003948
• LogD (pH = 7.4): 2.5003948
• Log P: 2.5003948
• 摩尔折射率: 98.5019 cm^3
• 极化性: 37.32888 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6