N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 527867
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c(noc1CNC(=O)c1ccc(CN2CCCCC2)cc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-25-13-16-20-17(24-21-16)11-19-18(23)15-7-5-14(6-8-15)12-22-9-3-2-4-10-22/h5-8H,2-4,9-13H2,1H3,(H,19,23)
• InChIKey: WXOWRCPQHZBPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.425808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74384624
• LogD (pH = 7.4): 0.9322144
• Log P: 2.4901412
• 摩尔折射率: 102.3781 cm^3
• 极化性: 38.29966 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: 1.74
• LOG S: -3.31
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7