3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 424812
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)NCCc1nccnc1
• InChI: InChI=1S/C23H31ClN4O2/c1-23(2,3)16-28-12-7-19(8-13-28)30-21-5-4-17(14-20(21)24)22(29)27-9-6-18-15-25-10-11-26-18/h4-5,10-11,14-15,19H,6-9,12-13,16H2,1-3H3,(H,27,29)
• InChIKey: CWQWVOIUENQRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.686303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52422416
• LogD (pH = 7.4): 0.98550075
• Log P: 2.7506585
• 摩尔折射率: 119.3705 cm^3
• 极化性: 46.423237 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8