2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 469597
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O3S/c1-3-16-20-21-18(25-16)26-12-17(23)22-10-4-5-14(11-22)19-13-6-8-15(24-2)9-7-13/h6-9,14,19H,3-5,10-12H2,1-2H3
• InChIKey: OHMYAEUPEYBNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.69743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1702809
• LogD (pH = 7.4): 1.4745317
• Log P: 1.4802045
• 摩尔折射率: 104.0884 cm^3
• 极化性: 38.789753 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.46
• LOG S: -4.04
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5