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

• ChemBase编号: 850267
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: S(=O)(=O)(NCC1CN(Cc2nnc(o2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O3S/c1-2-17-20-21-18(25-17)13-22-10-6-9-16(12-22)11-19-26(23,24)14-15-7-4-3-5-8-15/h3-5,7-8,16,19H,2,6,9-14H2,1H3
• InChIKey: ASQCNBMKVWXIRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.613694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24396713
• LogD (pH = 7.4): 0.65606785
• Log P: 0.69673234
• 摩尔折射率: 101.8031 cm^3
• 极化性: 39.498737 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.56
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7