1-[(3-fluorophenyl)methyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one

• ChemBase编号: 320893
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(F)ccc2)onc1CCOC
• Canonical SMILES: COCCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O3/c1-23-8-7-15-19-17(24-20-15)13-5-6-16(22)21(11-13)10-12-3-2-4-14(18)9-12/h2-4,9,13H,5-8,10-11H2,1H3
• InChIKey: VCTRXXIBSDLIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0368404
• LogD (pH = 7.4): 2.0368407
• Log P: 2.0368407
• 摩尔折射率: 86.9188 cm^3
• 极化性: 32.45197 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6