N-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 396528
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(NC1CCN(C(=O)C(Nc2c(cccc2C)C)C)CC1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)NS(=O)(=O)C)Nc1c(C)cccc1C
• InChI: InChI=1S/C17H27N3O3S/c1-12-6-5-7-13(2)16(12)18-14(3)17(21)20-10-8-15(9-11-20)19-24(4,22)23/h5-7,14-15,18-19H,8-11H2,1-4H3
• InChIKey: QKBZKDILFVXWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{2-[(2,6-dimethylphenyl)amino]propanoyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[N-(2,6-dimethylphenyl)alanyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6849122
• LogD (pH = 7.4): 0.6850559
• Log P: 0.685087
• 摩尔折射率: 96.9549 cm^3
• 极化性: 37.38237 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.68
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4