N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 761885
• 分子式: C18H23ClN4O2S
• 平均质量: 394.91882
• 单一同位素质量: 394.12302468
• SMILES: o1c(nnc1CC)SCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O2S/c1-2-17-21-22-18(25-17)26-12-16(24)20-15-4-3-9-23(11-15)10-13-5-7-14(19)8-6-13/h5-8,15H,2-4,9-12H2,1H3,(H,20,24)
• InChIKey: APHOKHLHLFMEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.213883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0811026
• LogD (pH = 7.4): 2.3695145
• Log P: 2.486863
• 摩尔折射率: 105.8822 cm^3
• 极化性: 40.359463 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6