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

• ChemBase编号: 823129
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(CC(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)nonc1C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C18H21N3O3S/c1-12-16(20-24-19-12)10-17(22)21-9-3-4-14(11-21)18(23)13-5-7-15(25-2)8-6-13/h5-8,14H,3-4,9-11H2,1-2H3
• InChIKey: YXPPVBQJKFNGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• 别名: {1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.395252
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9689437
• LogD (pH = 7.4): 1.9689437
• Log P: 1.9689437
• 摩尔折射率: 98.3752 cm^3
• 极化性: 36.97745 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.07
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4