N-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 418402
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NC1CCN(Cc2n(c3ccc(cc3)OC)ccn2)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O3S/c1-24-16-5-3-15(4-6-16)21-12-9-18-17(21)13-20-10-7-14(8-11-20)19-25(2,22)23/h3-6,9,12,14,19H,7-8,10-11,13H2,1-2H3
• InChIKey: YVRQBNMFLSRCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77936363
• LogD (pH = 7.4): 0.07806564
• Log P: 0.118365474
• 摩尔折射率: 106.7659 cm^3
• 极化性: 38.930843 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5