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

• ChemBase编号: 744485
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(onc1CSC)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-24-13-17-19-18(23-20-17)12-21-9-5-8-15(11-21)16(22)10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3
• InChIKey: TZSSSFRZOOGZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• 摩尔折射率: 98.1493 cm^3
• 极化性: 37.375866 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.40182
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6028194
• LogD (pH = 7.4): 3.3630397
• Log P: 3.3902473

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.97