2-methanesulfonamido-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 727671
• 分子式: C14H28N4O3S
• 平均质量: 332.46212
• 单一同位素质量: 332.18821178
• SMILES: S(=O)(=O)(NCC(=O)NC1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H28N4O3S/c1-17-8-5-13(6-9-17)18-7-3-4-12(11-18)16-14(19)10-15-22(2,20)21/h12-13,15H,3-11H2,1-2H3,(H,16,19)
• InChIKey: ITCYVPAUNVULKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: N~1~-(1'-methyl-1,4'-bipiperidin-3-yl)-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.225968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.7027698
• LogD (pH = 7.4): -4.041824
• Log P: -2.2043161
• 摩尔折射率: 86.4485 cm^3
• 极化性: 34.672222 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.84
• LOG S: -2.22
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4