N-[1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 700862
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C15H23N3O4S/c1-10-9-11(2)17(3)14(19)13(10)15(20)18-7-5-12(6-8-18)16-23(4,21)22/h9,12,16H,5-8H2,1-4H3
• InChIKey: LHAKZXFAZIXQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide
• 别名: N-{1-[(1,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-4-piperidinyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.47

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.524104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5613134
• LogD (pH = 7.4): -1.5613412
• Log P: -1.5613122
• 摩尔折射率: 89.1596 cm^3
• 极化性: 34.221794 Å^3
• 极化表面积: 86.79 Å^2