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

• ChemBase编号: 362993
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)c1ncc(c2nc(no2)C)cc1
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-4-5-6-14-17(23)21(3)9-10-22(14)15-8-7-13(11-18-15)16-19-12(2)20-24-16/h7-8,11,14H,4-6,9-10H2,1-3H3
• InChIKey: TXJPQGGWVKXBLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.153112
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7770796
• LogD (pH = 7.4): 2.8392336
• Log P: 2.8400893
• 摩尔折射率: 102.9364 cm^3
• 极化性: 34.78898 Å^3
• 极化表面积: 75.36 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: 2.38
• LOG S: -3.06
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3