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

• ChemBase编号: 856542
• 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)NCCn3c(ncc3)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCn1ccnc1C
• InChI: InChI=1S/C19H25ClN4O4S/c1-14-21-7-11-23(14)12-8-22-19(25)15-3-4-18(17(20)13-15)28-16-5-9-24(10-6-16)29(2,26)27/h3-4,7,11,13,16H,5-6,8-10,12H2,1-2H3,(H,22,25)
• InChIKey: SLBCMJGCGJZXQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7390318
• LogD (pH = 7.4): 0.03129419
• Log P: 0.2726665
• 摩尔折射率: 111.0056 cm^3
• 极化性: 43.321922 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.59
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6