N-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 556403
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(NS(=O)(=O)C)CC1)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H25N5O3S/c1-10(9-19-12(3)15-11(2)16-19)14(20)18-7-5-13(6-8-18)17-23(4,21)22/h10,13,17H,5-9H2,1-4H3
• InChIKey: OEDKACWMUDMVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93649423
• LogD (pH = 7.4): -0.93559164
• Log P: -0.93555
• 摩尔折射率: 98.6013 cm^3
• 极化性: 34.08853 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.27
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4