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

• ChemBase编号: 452899
• 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)NCc3nc(c[nH]3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23ClN4O4S/c1-12-10-20-17(22-12)11-21-18(24)13-3-4-16(15(19)9-13)27-14-5-7-23(8-6-14)28(2,25)26/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: YIOMZYYBYSJIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.907981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57902336
• LogD (pH = 7.4): 0.033762723
• Log P: 0.05321458
• 摩尔折射率: 106.1103 cm^3
• 极化性: 41.49442 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 1.01
• LOG S: -5.34
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5