2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 425345
• 分子式: C20H27F3N2O3
• 平均质量: 400.4351896
• 单一同位素质量: 400.19737739
• SMILES: c1(C(=O)NCC(F)(F)F)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(F)(F)F)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27F3N2O3/c1-27-16-6-7-18(17(12-16)19(26)24-13-20(21,22)23)28-15-8-10-25(11-9-15)14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11,13H2,1H3,(H,24,26)
• InChIKey: PPAIDYRTCINKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3040933
• LogD (pH = 7.4): 1.0163373
• Log P: 3.0688238
• 摩尔折射率: 100.2739 cm^3
• 极化性: 37.80025 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7