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

• ChemBase编号: 585517
• 分子式: C20H25N3O5S
• 平均质量: 419.4946
• 单一同位素质量: 419.15149192
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCCOc3cnccc3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)NCCOc1cccnc1
• InChI: InChI=1S/C20H25N3O5S/c1-29(25,26)23-12-8-16(9-13-23)28-19-7-3-2-6-18(19)20(24)22-11-14-27-17-5-4-10-21-15-17/h2-7,10,15-16H,8-9,11-14H2,1H3,(H,22,24)
• InChIKey: ZIQQTEJFAAVPHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.004275032
• LogD (pH = 7.4): 0.064043716
• Log P: 0.065007366
• 摩尔折射率: 108.2149 cm^3
• 极化性: 42.584663 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.35
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7