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

• ChemBase编号: 380692
• 分子式: C22H25N5O3S
• 平均质量: 439.5306
• 单一同位素质量: 439.16781069
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C22H25N5O3S/c1-4-18-23-13(2)19(30-18)22(29)27-11-6-5-10-17(27)20(28)24-16-9-7-8-15(12-16)21-26-25-14(3)31-21/h7-9,12,17H,4-6,10-11H2,1-3H3,(H,24,28)
• InChIKey: YEKULAIUAJANDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.075053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9855831
• LogD (pH = 7.4): 1.9855893
• Log P: 1.9855902
• 摩尔折射率: 130.2985 cm^3
• 极化性: 44.63764 Å^3
• 极化表面积: 101.22 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: 1
• Log P: 2.58
• LOG S: -6.34
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4