1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 365756
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(noc1C)CC1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11(20)15-7-14(10-22-15)9-19-5-3-13(4-6-19)8-16-17-12(2)21-18-16/h7,10,13H,3-6,8-9H2,1-2H3
• InChIKey: CXHWRDXDSLEMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47974882
• LogD (pH = 7.4): 2.0027833
• Log P: 2.2376835
• 摩尔折射率: 87.9459 cm^3
• 极化性: 32.838165 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.1
• LOG S: -1.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5