6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 380186
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: C(c1cc(Oc2c(CNC(=O)C3CNC(=O)CC3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C1CCC(CN1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-1-5-15(9-14)28-18-13(3-2-8-23-18)11-25-17(27)12-6-7-16(26)24-10-12/h1-5,8-9,12H,6-7,10-11H2,(H,24,26)(H,25,27)
• InChIKey: WGABOOLSKZRONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide
• 别名: 6-oxo-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231586
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1396732
• LogD (pH = 7.4): 2.1397374
• Log P: 2.1397386
• 摩尔折射率: 94.6474 cm^3
• 极化性: 35.502186 Å^3
• 极化表面积: 80.32 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: -0.54
• LOG S: -2.92
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5