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

• ChemBase编号: 741830
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-4-15-18-13(10-23-15)16(21)20-7-5-12(6-8-20)9-14-17-11(2)22-19-14/h10,12H,3-9H2,1-2H3
• InChIKey: HPUXHSGMHPYFPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4205384
• LogD (pH = 7.4): 2.4205408
• Log P: 2.4205408
• 摩尔折射率: 89.4873 cm^3
• 极化性: 33.18841 Å^3

Provided by Chembridge

• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.24