N,N-dimethyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide

• ChemBase编号: 513653
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(N1CC(c2n(Cc3cnccc3)ccn2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C16H23N5O2S/c1-19(2)24(22,23)21-9-4-6-15(13-21)16-18-8-10-20(16)12-14-5-3-7-17-11-14/h3,5,7-8,10-11,15H,4,6,9,12-13H2,1-2H3
• InChIKey: UXPHETXGXWXTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75035524
• LogD (pH = 7.4): 0.03489398
• Log P: 0.064081445
• 摩尔折射率: 92.8185 cm^3
• 极化性: 36.61596 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.96
• LOG S: -0.94
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3