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

• ChemBase编号: 680079
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1onc(c1)Cl)Cc1ccccc1
• InChI: InChI=1S/C19H21ClN2O3/c20-18-12-16(25-21-18)8-9-19(24)22-10-4-7-15(13-22)17(23)11-14-5-2-1-3-6-14/h1-3,5-6,12,15H,4,7-11,13H2
• InChIKey: FVHJBLUNTRMCSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395947
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0418165
• LogD (pH = 7.4): 3.0418167
• Log P: 3.0418167
• 摩尔折射率: 97.4227 cm^3
• 极化性: 36.860573 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 2.22
• LOG S: -3.73
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6