N-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 426873
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nonc1)C(=O)NCC1CCN(Cc2c(ccs2)C)CC1
• Canonical SMILES: O=C(c1nonc1)NCC1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C15H20N4O2S/c1-11-4-7-22-14(11)10-19-5-2-12(3-6-19)8-16-15(20)13-9-17-21-18-13/h4,7,9,12H,2-3,5-6,8,10H2,1H3,(H,16,20)
• InChIKey: KCVRDINXLIRIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• 别名: N-({1-[(3-methyl-2-thienyl)methyl]piperidin-4-yl}methyl)-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.562584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6684608
• LogD (pH = 7.4): -0.24689968
• Log P: 1.6604406
• 摩尔折射率: 86.8445 cm^3
• 极化性: 32.04552 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5