1-(3-benzoylpiperidin-1-yl)-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 484412
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O3/c19-16-11-15(24-20-16)8-9-17(22)21-10-4-7-14(12-21)18(23)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2
• InChIKey: LBWBHDKUCZPOCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.39457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6320903
• LogD (pH = 7.4): 2.6320903
• Log P: 2.6320903
• 摩尔折射率: 92.9668 cm^3
• 极化性: 35.008377 Å^3
• 极化表面积: 63.41 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: 0
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5