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

• ChemBase编号: 444136
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1CCN(C(=O)C2OCCC2)CC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H28N4O4/c1-12(2)16-19-15(20-26-16)11-21(3)17(23)13-6-8-22(9-7-13)18(24)14-5-4-10-25-14/h12-14H,4-11H2,1-3H3
• InChIKey: ZNOXLUIUQTUWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolane-2-carbonyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.953081
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96018904
• LogD (pH = 7.4): 0.96018916
• Log P: 0.96018916
• 摩尔折射率: 96.378 cm^3
• 极化性: 36.571156 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.74
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5