1-[2-(1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 363958
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(noc1CC(C)C)CN1CC(=CCC1)C1N(C(=O)C)CCCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC=C(C1)C1CCCCN1C(=O)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)11-19-20-18(21-25-19)13-22-9-6-7-16(12-22)17-8-4-5-10-23(17)15(3)24/h7,14,17H,4-6,8-13H2,1-3H3
• InChIKey: DMMMLJUIDDLJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-5,6-dihydro-2H-pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7301615
• LogD (pH = 7.4): 2.2470555
• Log P: 2.2599185
• 摩尔折射率: 99.9162 cm^3
• 极化性: 37.705433 Å^3
• 极化表面积: 62.47 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: 1.14
• LOG S: -2.7
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5