4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-amine

• ChemBase编号: 439261
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)14-3-1-2-12(8-14)9-15-11-24(6-7-26-15)17(25)13-4-5-23-16(22)10-13/h1-5,8,10,15H,6-7,9,11H2,(H2,22,23)
• InChIKey: MGOKUDSLEGSSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-amine
• IUPAC传统名: 4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-amine
• 别名: 4-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4318256
• LogD (pH = 7.4): 2.5496
• Log P: 2.5513468
• 摩尔折射率: 91.8728 cm^3
• 极化性: 33.294106 Å^3
• 极化表面积: 68.45 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: 1
• Log P: 2.38
• LOG S: -5.03
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3