1-acetyl-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 636794
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1CCN(C(=O)C1CCN(C(=O)C)CC1)C)C(C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H26N4O3/c1-11(2)15-17-14(18-23-15)7-8-19(4)16(22)13-5-9-20(10-6-13)12(3)21/h11,13H,5-10H2,1-4H3
• InChIKey: NAZBKPXCKQLGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-acetyl-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8307538
• LogD (pH = 7.4): 0.83075416
• Log P: 0.83075416
• 摩尔折射率: 87.3377 cm^3
• 极化性: 32.89271 Å^3
• 极化表面积: 79.54 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: -0.01
• LOG S: -2.85
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5