1-cyclopentyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 363214
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(onc1C)c1cnc(N2CC(=O)N(CC2)C2CCCC2)cc1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-19-17(24-20-12)13-6-7-15(18-10-13)21-8-9-22(16(23)11-21)14-4-2-3-5-14/h6-7,10,14H,2-5,8-9,11H2,1H3
• InChIKey: YGXVRHJNAFAWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one
• 别名: 1-cyclopentyl-4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.477903
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1903563
• LogD (pH = 7.4): 2.257242
• Log P: 2.2581685
• 摩尔折射率: 101.1297 cm^3
• 极化性: 34.068336 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3