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

• ChemBase编号: 787733
• 分子式: C20H24ClN3O4S
• 平均质量: 437.94026
• 单一同位素质量: 437.11760494
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCc3ccncc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCc1ccncc1
• InChI: InChI=1S/C20H24ClN3O4S/c1-29(26,27)24-12-7-17(8-13-24)28-19-3-2-16(14-18(19)21)20(25)23-11-6-15-4-9-22-10-5-15/h2-5,9-10,14,17H,6-8,11-13H2,1H3,(H,23,25)
• InChIKey: RAUIEWMLJXZYIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92184156
• LogD (pH = 7.4): 1.0364006
• Log P: 1.0381367
• 摩尔折射率: 111.8351 cm^3
• 极化性: 43.802574 Å^3
• 极化表面积: 88.6 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: 1.54
• LOG S: -5.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6