N-[2-(N-methylmethanesulfonamido)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 844753
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N(CCNC(=O)c1ccc(CN2CCCCC2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-19(24(2,22)23)13-10-18-17(21)16-8-6-15(7-9-16)14-20-11-4-3-5-12-20/h6-9H,3-5,10-14H2,1-2H3,(H,18,21)
• InChIKey: IVWXDVUFQPMXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.918136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5944412
• LogD (pH = 7.4): -0.9778518
• Log P: 0.57990277
• 摩尔折射率: 96.6091 cm^3
• 极化性: 37.692413 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.34
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6