(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)urea

• ChemBase编号: 617084
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)c1ccc(NC(=O)N)cc1
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H21N5O3S/c1-20-11-8-18-15(20)12-6-9-21(10-7-12)25(23,24)14-4-2-13(3-5-14)19-16(17)22/h2-5,8,11-12H,6-7,9-10H2,1H3,(H3,17,19,22)
• InChIKey: DDRJWASFYHAVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}phenyl)urea
• IUPAC传统名: 4-[4-(1-methylimidazol-2-yl)piperidin-1-ylsulfonyl]phenylurea
• 别名: N-(4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}phenyl)urea

理论计算性质

JChem

• Acid pKa: 12.852616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26711202
• LogD (pH = 7.4): 0.39613324
• Log P: 0.4287665
• 摩尔折射率: 95.6374 cm^3
• 极化性: 36.48419 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.68
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3