N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 725436
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCC(c3nc(ncc3)C)CC2)cc1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-21-10-7-18(22-13)15-8-11-26(12-9-15)20(27)23-17-5-3-16(4-6-17)19-25-24-14(2)28-19/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: JIWVFKVQCXZEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.752031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6817908
• LogD (pH = 7.4): 1.6820914
• Log P: 1.6820971
• 摩尔折射率: 117.5354 cm^3
• 极化性: 39.713287 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.23
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3