1-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 336580
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: C(c1cc(Oc2c(CNC(=O)C3(O)CCCC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1(O)CCCC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O3/c20-19(21,22)14-6-3-7-15(11-14)27-16-13(5-4-10-23-16)12-24-17(25)18(26)8-1-2-9-18/h3-7,10-11,26H,1-2,8-9,12H2,(H,24,25)
• InChIKey: JXAUCZAFXNJLSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-hydroxy-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.8370075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.438317
• LogD (pH = 7.4): 3.4383676
• Log P: 3.4383826
• 摩尔折射率: 92.5015 cm^3
• 极化性: 34.868896 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5