3-chloro-N-(2-methoxyethyl)-4-{[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 552837
• 分子式: C19H26ClF3N2O3
• 平均质量: 422.8695496
• 单一同位素质量: 422.15840504
• SMILES: C(F)(F)(F)CCCN1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C19H26ClF3N2O3/c1-27-12-8-24-18(26)14-3-4-17(16(20)13-14)28-15-5-10-25(11-6-15)9-2-7-19(21,22)23/h3-4,13,15H,2,5-12H2,1H3,(H,24,26)
• InChIKey: XYICAYDVTUNJHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.659843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38359997
• LogD (pH = 7.4): 2.157335
• Log P: 2.9878268
• 摩尔折射率: 102.4526 cm^3
• 极化性: 38.672817 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11