3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase编号: 494585
• 分子式: C18H23ClN4O4S
• 平均质量: 426.91762
• 单一同位素质量: 426.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(Cc3ncc[nH]3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C18H23ClN4O4S/c1-22(12-17-20-7-8-21-17)18(24)13-3-4-16(15(19)11-13)27-14-5-9-23(10-6-14)28(2,25)26/h3-4,7-8,11,14H,5-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: UQQPCEWITNWBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC传统名: 3-chloro-N-(1H-imidazol-2-ylmethyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• 别名: 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 12.6071005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48472968
• LogD (pH = 7.4): 0.120812535
• Log P: 0.14552048
• 摩尔折射率: 106.4155 cm^3
• 极化性: 41.566425 Å^3
• 极化表面积: 95.6 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.39
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5