3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 333284
• 分子式: C19H23ClN4O4S
• 平均质量: 438.92832
• 单一同位素质量: 438.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3ncc(nc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H23ClN4O4S/c1-13-10-22-15(11-21-13)12-23-19(25)14-3-4-18(17(20)9-14)28-16-5-7-24(8-6-16)29(2,26)27/h3-4,9-11,16H,5-8,12H2,1-2H3,(H,23,25)
• InChIKey: NMZWWILSMHWTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-chloro-N-[(5-methyl-2-pyrazinyl)methyl]-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.48518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.25537008
• LogD (pH = 7.4): -0.25535503
• Log P: -0.25535482
• 摩尔折射率: 108.9925 cm^3
• 极化性: 42.87498 Å^3
• 极化表面积: 101.49 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -5.37
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5