N,1-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-imidazole-4-sulfonamide

• ChemBase编号: 369643
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(c1ncn(c1)C)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-20-14-18(19-15-20)25(23,24)21(2)17-9-6-11-22(13-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,6,9-13H2,1-2H3
• InChIKey: SVLLUTOAXKIHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-imidazole-4-sulfonamide
• IUPAC传统名: N,1-dimethyl-N-[1-(2-phenylethyl)piperidin-3-yl]imidazole-4-sulfonamide
• 别名: N,1-dimethyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.039753288
• LogD (pH = 7.4): 1.6881033
• Log P: 2.2236357
• 摩尔折射率: 100.7722 cm^3
• 极化性: 39.241364 Å^3
• 极化表面积: 58.44 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: 1.47
• LOG S: -2.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5