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

• ChemBase编号: 673717
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c1-23-17-11-14(5-6-24-17)18(26)25-7-8-27-16(12-25)10-13-3-2-4-15(9-13)19(20,21)22/h2-6,9,11,16H,7-8,10,12H2,1H3,(H,23,24)
• InChIKey: MEOFIIIMBIYCCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-4-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-amine
• 别名: N-methyl-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): 2.7654138
• LogD (pH = 7.4): 2.8518212
• Log P: 2.853051
• 摩尔折射率: 97.3662 cm^3
• 极化性: 35.11123 Å^3
• 极化表面积: 54.46 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: -5.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3