1-[3-(1H-imidazol-5-yl)phenyl]-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea

• ChemBase编号: 367283
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc(c3[nH]cnc3)ccc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)22-7-3-4-13(11-22)9-19-17(23)21-15-6-2-5-14(8-15)16-10-18-12-20-16/h2,5-6,8,10,12-13H,3-4,7,9,11H2,1H3,(H,18,20)(H2,19,21,23)
• InChIKey: HYIIVALWMGEDMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-5-yl)phenyl]-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• IUPAC传统名: 1-[3-(3H-imidazol-4-yl)phenyl]-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• 别名: N-[3-(1H-imidazol-5-yl)phenyl]-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.2418995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7045286
• LogD (pH = 7.4): -0.24512684
• Log P: -0.19926007
• 摩尔折射率: 100.5054 cm^3
• 极化性: 39.740257 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4