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

• ChemBase编号: 596718
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(c1cc(CC2OCCN(Cc3cnccc3)C2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1OCCN(C1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C18H19F3N2O/c19-18(20,21)16-5-1-3-14(9-16)10-17-13-23(7-8-24-17)12-15-4-2-6-22-11-15/h1-6,9,11,17H,7-8,10,12-13H2
• InChIKey: CFSXIKGJOWNJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(pyridin-3-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(3-pyridinylmethyl)-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): 2.1305287
• LogD (pH = 7.4): 3.3360856
• Log P: 3.4292195
• 摩尔折射率: 86.5298 cm^3
• 极化性: 32.47231 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: 3.36
• LOG S: -3.53
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4