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

• ChemBase编号: 410992
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: S(=O)(=O)(N1CC(c2n(Cc3cnccc3)ccn2)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)CC
• InChI: InChI=1S/C18H27N5O2S/c1-3-22(4-2)26(24,25)23-11-6-8-17(15-23)18-20-10-12-21(18)14-16-7-5-9-19-13-16/h5,7,9-10,12-13,17H,3-4,6,8,11,14-15H2,1-2H3
• InChIKey: JTVWYQSWERDURC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.036738846
• LogD (pH = 7.4): 0.7485099
• Log P: 0.7776973
• 摩尔折射率: 102.3157 cm^3
• 极化性: 40.290077 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.1
• LOG S: -2.05
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5