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

• ChemBase编号: 658556
• 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(CCc3c[nH]nc3)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)N(CCc1cn[nH]c1)C
• InChI: InChI=1S/C19H25ClN4O4S/c1-23(8-5-14-12-21-22-13-14)19(25)15-3-4-18(17(20)11-15)28-16-6-9-24(10-7-16)29(2,26)27/h3-4,11-13,16H,5-10H2,1-2H3,(H,21,22)
• InChIKey: VXZQIRPAWVPJSA-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-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-chloro-N-methyl-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7835282
• LogD (pH = 7.4): 0.7836674
• Log P: 0.78366923
• 摩尔折射率: 112.5761 cm^3
• 极化性: 43.38865 Å^3
• 极化表面积: 95.6 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -4.92
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6