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

• ChemBase编号: 499521
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1nc(sc1C(=O)N1CCCC(C1)c1onc(n1)C(C)C)C(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-10(2)15-20-16(24-21-15)13-7-6-8-22(9-13)18(23)14-12(5)19-17(25-14)11(3)4/h10-11,13H,6-9H2,1-5H3
• InChIKey: WCTYTQODWGTZNY-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]-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(3-isopropyl-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): 3.6641817
• LogD (pH = 7.4): 3.6642365
• Log P: 3.6642373
• 摩尔折射率: 98.6807 cm^3
• 极化性: 36.84572 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: 1.63
• LOG S: -3.23
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4