N-[1-(4-methanesulfonylphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 656668
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)CN(C2CCNCC2)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C18H29N3O3S/c1-4-17(14-5-7-16(8-6-14)25(3,23)24)20-18(22)13-21(2)15-9-11-19-12-10-15/h5-8,15,17,19H,4,9-13H2,1-3H3,(H,20,22)
• InChIKey: UOMOSJPVTSDHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~2~-methyl-N~1~-{1-[4-(methylsulfonyl)phenyl]propyl}-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 13.845282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1591113
• LogD (pH = 7.4): -2.4588447
• Log P: 0.2325235
• 摩尔折射率: 100.507 cm^3
• 极化性: 40.093575 Å^3
• 极化表面积: 78.51 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7