N-(4-ethoxy-2-fluorophenyl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 675417
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1c(cc(cc1)OCC)F
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H22FN3O3/c1-2-26-15-5-6-17(16(20)12-15)22-18(24)23-10-7-19(25,8-11-23)14-4-3-9-21-13-14/h3-6,9,12-13,25H,2,7-8,10-11H2,1H3,(H,22,24)
• InChIKey: QYPFWSHPOBIVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxy-2-fluorophenyl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-ethoxy-2-fluorophenyl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(4-ethoxy-2-fluorophenyl)-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3607497
• LogD (pH = 7.4): 1.414465
• Log P: 1.4152304
• 摩尔折射率: 96.8889 cm^3
• 极化性: 36.352978 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4