N-methyl-N-{2-[(1-methylpiperidin-4-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 421760
• 分子式: C10H23N3O2S
• 平均质量: 249.37352
• 单一同位素质量: 249.15109799
• SMILES: S(=O)(=O)(N(CCNC1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCC(CC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H23N3O2S/c1-12-7-4-10(5-8-12)11-6-9-13(2)16(3,14)15/h10-11H,4-9H2,1-3H3
• InChIKey: UGMNITKZFGTWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(1-methylpiperidin-4-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[(1-methylpiperidin-4-yl)amino]ethyl}methanesulfonamide
• 别名: N-methyl-N-{2-[(1-methylpiperidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.4516435
• LogD (pH = 7.4): -3.8502162
• Log P: -1.4254947
• 摩尔折射率: 66.0358 cm^3
• 极化性: 26.79629 Å^3
• 极化表面积: 52.65 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: 1
• Log P: -0.43
• LOG S: -0.96
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4