2-(2-aminoethyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 637830
• 分子式: C14H17F4N3O2
• 平均质量: 335.2972928
• 单一同位素质量: 335.12568968
• SMILES: C(=O)(N1CC(OCC1)CCN)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Nc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F4N3O2/c15-10-5-9(14(16,17)18)6-11(7-10)20-13(22)21-3-4-23-12(8-21)1-2-19/h5-7,12H,1-4,8,19H2,(H,20,22)
• InChIKey: GCJAPSSSAIBZPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 2-(2-aminoethyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]morpholine-4-carboxamide
• 别名: 2-(2-aminoethyl)-N-[3-fluoro-5-(trifluoromethyl)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6526165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.562068
• LogD (pH = 7.4): -0.883271
• Log P: 1.4495558
• 摩尔折射率: 77.1411 cm^3
• 极化性: 28.059666 Å^3
• 极化表面积: 67.59 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4