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

• ChemBase编号: 465876
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(noc1CNC(=O)c1cc(C2CNCCC2)ccc1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N4O2S/c1-24-11-15-20-16(23-21-15)10-19-17(22)13-5-2-4-12(8-13)14-6-3-7-18-9-14/h2,4-5,8,14,18H,3,6-7,9-11H2,1H3,(H,19,22)
• InChIKey: RDYPNOPHANZHKB-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)-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-(piperidin-3-yl)benzamide
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.500892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4403445
• LogD (pH = 7.4): -0.59835804
• Log P: 1.8943925
• 摩尔折射率: 97.0374 cm^3
• 极化性: 36.388626 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 1.53
• LOG S: -3.03
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6