N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methoxypiperidine-1-carboxamide

• ChemBase编号: 381604
• 分子式: C16H21F3N2O3
• 平均质量: 346.3447496
• 单一同位素质量: 346.1504272
• SMILES: C(=O)(N1CC(OC)CCC1)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1CCCC(C1)OC
• InChI: InChI=1S/C16H21F3N2O3/c1-3-24-14-7-6-11(9-13(14)16(17,18)19)20-15(22)21-8-4-5-12(10-21)23-2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,22)
• InChIKey: VLNWMLLXWJVBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methoxypiperidine-1-carboxamide
• IUPAC传统名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methoxypiperidine-1-carboxamide
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.730149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.820337
• LogD (pH = 7.4): 2.8203368
• Log P: 2.820337
• 摩尔折射率: 84.8313 cm^3
• 极化性: 31.065832 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.46
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5