4-(6-methylpyridine-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 779988
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-13-5-6-15(11-23-13)18(25)24-7-8-26-17(12-24)10-14-3-2-4-16(9-14)19(20,21)22/h2-6,9,11,17H,7-8,10,12H2,1H3
• InChIKey: KMBHKCHIGOCPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylpyridine-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(6-methylpyridine-3-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(6-methyl-3-pyridinyl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8885648
• LogD (pH = 7.4): 2.9168122
• Log P: 2.9171853
• 摩尔折射率: 91.4504 cm^3
• 极化性: 33.871887 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.14
• LOG S: -5.14
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3