4-[(6-methylpyridin-2-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 378850
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: C(c1cc(CC2OCCN(Cc3nc(ccc3)C)C2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O/c1-14-4-2-7-17(23-14)12-24-8-9-25-18(13-24)11-15-5-3-6-16(10-15)19(20,21)22/h2-7,10,18H,8-9,11-13H2,1H3
• InChIKey: QKZQYPSNFUVITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-2-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-[(6-methylpyridin-2-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(6-methyl-2-pyridinyl)methyl]-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): 2.9180958
• LogD (pH = 7.4): 3.6191268
• Log P: 3.6420617
• 摩尔折射率: 90.5991 cm^3
• 极化性: 34.22763 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.86
• LOG S: -4.46
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4