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

• ChemBase编号: 411679
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(F)ccc2)onc1CCC
• Canonical SMILES: CCCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O2/c1-2-4-15-19-17(23-20-15)13-7-8-16(22)21(11-13)10-12-5-3-6-14(18)9-12/h3,5-6,9,13H,2,4,7-8,10-11H2,1H3
• InChIKey: KYCNUCUCVUSNQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.144839
• LogD (pH = 7.4): 3.144839
• Log P: 3.144839
• 摩尔折射率: 84.9939 cm^3
• 极化性: 31.716013 Å^3
• 极化表面积: 59.23 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: 2.2
• LOG S: -3.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5