N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 433824
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: S(=O)(=O)(NCCC1CN(Cc2n(ccn2)C)CCC1)C
• Canonical SMILES: Cn1ccnc1CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H24N4O2S/c1-16-9-7-14-13(16)11-17-8-3-4-12(10-17)5-6-15-20(2,18)19/h7,9,12,15H,3-6,8,10-11H2,1-2H3
• InChIKey: HIJFBXQEOSOCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9392742
• LogD (pH = 7.4): -0.63973975
• Log P: -0.4767523
• 摩尔折射率: 79.6248 cm^3
• 极化性: 31.607317 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5