N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-imidazole-4-sulfonamide

• ChemBase编号: 699987
• 分子式: C19H27FN4O2S
• 平均质量: 394.5066832
• 单一同位素质量: 394.18387534
• SMILES: S(=O)(=O)(c1ncn(c1)C)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C19H27FN4O2S/c1-22-14-19(21-15-22)27(25,26)23(2)12-17-4-3-10-24(13-17)11-9-16-5-7-18(20)8-6-16/h5-8,14-15,17H,3-4,9-13H2,1-2H3
• InChIKey: GWEBALYCHYJJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-imidazole-4-sulfonamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylimidazole-4-sulfonamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• 极化性: 40.76855 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32326046
• LogD (pH = 7.4): 1.4479705
• Log P: 2.411092
• 摩尔折射率: 105.9286 cm^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.63