1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 456882
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c1-13(2)20-22-14(3)17(28-20)21(26)25-11-9-16(10-12-25)19-23-18(24-27-19)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
• InChIKey: JYKHCBFQBVOKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.17595
• LogD (pH = 7.4): 4.176005
• Log P: 4.176006
• 摩尔折射率: 120.42 cm^3
• 极化性: 41.62946 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.83
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4