4-({5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

• ChemBase编号: 693013
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(noc1CCc1c(ncs1)C)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)CCc1scnc1C
• InChI: InChI=1S/C17H26N4OS/c1-3-8-21-9-6-14(7-10-21)11-16-19-17(22-20-16)5-4-15-13(2)18-12-23-15/h12,14H,3-11H2,1-2H3
• InChIKey: BWCYARAMJJYBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• IUPAC传统名: 4-({5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• 别名: 4-({5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3349841
• LogD (pH = 7.4): 1.1054829
• Log P: 3.12732
• 摩尔折射率: 94.3741 cm^3
• 极化性: 35.39762 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.83
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7