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

• ChemBase编号: 434224
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c(onc1CSC)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CSCc1noc(n1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-14(22)18(15-6-4-3-5-7-15)8-10-21(11-9-18)12-17-19-16(13-24-2)20-23-17/h3-7H,8-13H2,1-2H3
• InChIKey: XLXBQYLFCHXURC-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)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-[1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenyl-4-piperidinyl]ethanone

理论计算性质

JChem

• Acid pKa: 18.709295
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2621279
• LogD (pH = 7.4): 3.1466181
• Log P: 3.185252
• 摩尔折射率: 98.1774 cm^3
• 极化性: 37.3749 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.52
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6