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

• ChemBase编号: 494406
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O2S/c1-4-18-22-23-20(26-18)27-13-19(25)24-11-5-6-17(12-24)21-16-9-7-15(8-10-16)14(2)3/h7-10,14,17,21H,4-6,11-13H2,1-3H3
• InChIKey: PBRUVUKKGAIQCN-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-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.69743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.801209
• LogD (pH = 7.4): 2.8817544
• Log P: 2.882885
• 摩尔折射率: 111.816 cm^3
• 极化性: 41.688286 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5