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

• ChemBase编号: 682205
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCC(Oc3ncccn3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H20N6O3/c1-13-23-24-17(27-13)14-3-5-15(6-4-14)22-19(26)25-11-7-16(8-12-25)28-18-20-9-2-10-21-18/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,22,26)
• InChIKey: ADNZDDSKYWFXPJ-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-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide
• 别名: N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.751334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8615139
• LogD (pH = 7.4): 0.8615224
• Log P: 0.86152434
• 摩尔折射率: 114.4535 cm^3
• 极化性: 38.66356 Å^3
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.44
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 4