{1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}methanol

• ChemBase编号: 335850
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: c1(C(=O)N2C(CO)CCCC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: OCC1CCCCN1C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c18-13-7-11(19)4-5-15(13)24-10-16-20-14(9-25-16)17(23)21-6-2-1-3-12(21)8-22/h4-5,7,9,12,22H,1-3,6,8,10H2
• InChIKey: XVPHBYJYARMBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}methanol
• 别名: [1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.0938635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2057261
• LogD (pH = 7.4): 2.2057261
• Log P: 2.2057261
• 摩尔折射率: 88.7957 cm^3
• 极化性: 33.955082 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 1.94
• LOG S: -4.07
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5