(1-methyl-1H-imidazol-2-yl)(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 318535
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc(on1)CN1CCC(C(c2n(ccn2)C)O)CC1)c1sccc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-21-9-6-18-17(21)15(23)12-4-7-22(8-5-12)11-14-19-16(20-24-14)13-3-2-10-25-13/h2-3,6,9-10,12,15,23H,4-5,7-8,11H2,1H3
• InChIKey: UAWAQQUFSBUKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0819527
• LogD (pH = 7.4): 1.6916937
• Log P: 1.8032078
• 摩尔折射率: 106.9235 cm^3
• 极化性: 36.90013 Å^3
• 极化表面积: 80.21 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -3.08
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5