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

• ChemBase编号: 847990
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1CC(C)C)c1cnc(NCC2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)NCC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)10-18-22-19(26-23-18)16-4-5-17(21-12-16)20-11-15-6-8-24(9-7-15)14(3)25/h4-5,12-13,15H,6-11H2,1-3H3,(H,20,21)
• InChIKey: ZHRQFXUBLUFZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]piperidin-1-yl}ethanone
• 别名: N-[(1-acetyl-4-piperidinyl)methyl]-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.334734
• LogD (pH = 7.4): 2.457046
• Log P: 2.4588645
• 摩尔折射率: 113.0673 cm^3
• 极化性: 38.464725 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.75
• LOG S: -4.27
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5