4-(1-ethyl-1H-imidazol-2-yl)-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 498358
• 分子式: C12H22N4O2S
• 平均质量: 286.39368
• 单一同位素质量: 286.14634696
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CC)CC1)N(C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H22N4O2S/c1-4-15-10-7-13-12(15)11-5-8-16(9-6-11)19(17,18)14(2)3/h7,10-11H,4-6,8-9H2,1-3H3
• InChIKey: OZBMGPPQFWNLLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92431456
• LogD (pH = 7.4): -0.27261811
• Log P: -0.24181876
• 摩尔折射率: 75.2654 cm^3
• 极化性: 29.7736 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.77
• LOG S: -1.94
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2