3-methyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 361784
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(noc1CN1CC(C(=O)CC(C)C)CCC1)c1ncccc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)10-16(23)14-6-5-9-22(11-14)12-17-20-18(21-24-17)15-7-3-4-8-19-15/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3
• InChIKey: USEBMVKVOOMPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-(1-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 19.565361
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0508668
• LogD (pH = 7.4): 3.3010302
• Log P: 3.4062304
• 摩尔折射率: 102.9815 cm^3
• 极化性: 35.956146 Å^3
• 极化表面积: 72.12 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: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5