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

• ChemBase编号: 527698
• 分子式: C21H28ClF3N2O2
• 平均质量: 432.9074296
• 单一同位素质量: 432.17914049
• SMILES: C(CC(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C)(F)(F)F
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)CC(F)(F)F
• InChI: InChI=1S/C21H28ClF3N2O2/c1-14(13-21(23,24)25)27-10-8-17(9-11-27)29-19-7-6-15(12-18(19)22)20(28)26-16-4-2-3-5-16/h6-7,12,14,16-17H,2-5,8-11,13H2,1H3,(H,26,28)
• InChIKey: ZPTJURRBJVOHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.652387
• LogD (pH = 7.4): 3.4203799
• Log P: 4.0829954
• 摩尔折射率: 107.4861 cm^3
• 极化性: 40.851036 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6