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

• ChemBase编号: 341993
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: n1c(onc1C)c1cnc(N2CCC(NS(=O)(=O)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H19N5O3S/c1-10-16-14(22-17-10)11-3-4-13(15-9-11)19-7-5-12(6-8-19)18-23(2,20)21/h3-4,9,12,18H,5-8H2,1-2H3
• InChIKey: CVKQVESOASMDKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.525003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60797167
• LogD (pH = 7.4): 0.69119287
• Log P: 0.6923998
• 摩尔折射率: 97.4119 cm^3
• 极化性: 33.427666 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.2
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3