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

• ChemBase编号: 483065
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(CCn3nccc3)CC)ccc2)CC1)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)CCn1cccn1
• InChI: InChI=1S/C20H28N4O4S/c1-3-22(14-15-23-11-5-10-21-23)20(25)17-6-4-7-19(16-17)28-18-8-12-24(13-9-18)29(2,26)27/h4-7,10-11,16,18H,3,8-9,12-15H2,1-2H3
• InChIKey: DZKNTSFWYDOWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44856244
• LogD (pH = 7.4): 0.44869345
• Log P: 0.44869512
• 摩尔折射率: 122.4573 cm^3
• 极化性: 43.28325 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 1.21
• LOG S: -3.27
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6