3-(5-chloro-2-methoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine

• ChemBase编号: 594907
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(C(=O)C2CN(Cc3nocc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1ccon1)Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-22-16-5-4-13(18)9-15(16)17(21)12-3-2-7-20(10-12)11-14-6-8-23-19-14/h4-6,8-9,12H,2-3,7,10-11H2,1H3
• InChIKey: ZHJJXWIUKWPBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• IUPAC传统名: 3-(5-chloro-2-methoxybenzoyl)-1-(1,2-oxazol-3-ylmethyl)piperidine
• 别名: (5-chloro-2-methoxyphenyl)[1-(3-isoxazolylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.862284
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9591453
• LogD (pH = 7.4): 2.7597392
• Log P: 2.7902904
• 摩尔折射率: 88.8335 cm^3
• 极化性: 34.05632 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4