N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 467640
• 分子式: C20H21N5O3S
• 平均质量: 411.47744
• 单一同位素质量: 411.13651056
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CC2)ncoc1C
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C20H21N5O3S/c1-12-17(21-11-28-12)20(27)25-8-6-14(7-9-25)18(26)22-16-5-3-4-15(10-16)19-24-23-13(2)29-19/h3-5,10-11,14H,6-9H2,1-2H3,(H,22,26)
• InChIKey: YDEJEZHWRXVGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidine-4-carboxamide
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2288284
• LogD (pH = 7.4): 1.2288346
• Log P: 1.2288349
• 摩尔折射率: 121.9496 cm^3
• 极化性: 41.04828 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -5.19
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4