N-(6-chloro-2-methylpyridin-3-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 385862
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Nc2c(nc(cc2)Cl)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-10(2)15-21-16(25-22-15)13-6-4-5-9-23(13)17(24)20-12-7-8-14(18)19-11(12)3/h7-8,10,13H,4-6,9H2,1-3H3,(H,20,24)
• InChIKey: PINRJJSIYXWPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.237663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7088442
• LogD (pH = 7.4): 3.7088559
• Log P: 3.708862
• 摩尔折射率: 97.9606 cm^3
• 极化性: 36.006866 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3