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

• ChemBase编号: 648781
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(no2)C)CCC1)Cc1ccccc1
• Canonical SMILES: Cc1noc(n1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O3S/c1-14-19-17(24-20-14)12-21-9-5-8-16(11-21)10-18-25(22,23)13-15-6-3-2-4-7-15/h2-4,6-7,16,18H,5,8-13H2,1H3
• InChIKey: XNLYRSOBKFAOAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5352927
• LogD (pH = 7.4): 1.4189973
• Log P: 1.4578558
• 摩尔折射率: 97.0504 cm^3
• 极化性: 37.663868 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.61369

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.0
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6