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

• ChemBase编号: 833327
• 分子式: C19H25ClN4O4S
• 平均质量: 440.9442
• 单一同位素质量: 440.12850398
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(Cc3nc(c[nH]3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-13-11-21-18(22-13)12-23(2)19(25)14-4-5-17(16(20)10-14)28-15-6-8-24(9-7-15)29(3,26)27/h4-5,10-11,15H,6-9,12H2,1-3H3,(H,21,22)
• InChIKey: HIJCYFZLIWLYOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35141584
• LogD (pH = 7.4): 0.257686
• Log P: 0.27689064
• 摩尔折射率: 111.007 cm^3
• 极化性: 43.321877 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: 0.9
• LOG S: -4.94
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5