N-methyl-N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)methanesulfonamide

• ChemBase编号: 335274
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: S(=O)(=O)(N(CCc1nc(no1)CC1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H24N4O3S/c1-16-7-4-11(5-8-16)10-12-14-13(20-15-12)6-9-17(2)21(3,18)19/h11H,4-10H2,1-3H3
• InChIKey: ZIZYOZPDTRBHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)methanesulfonamide
• 别名: N-methyl-N-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0167308
• LogD (pH = 7.4): -1.3073641
• Log P: 0.15230946
• 摩尔折射率: 82.0412 cm^3
• 极化性: 31.800825 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.98
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5