2-[(4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]morpholine

• ChemBase编号: 347402
• 分子式: C18H21FN2O
• 平均质量: 300.3705432
• 单一同位素质量: 300.16379152
• SMILES: N1(Cc2nc(ccc2)C)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C18H21FN2O/c1-14-3-2-4-17(20-14)12-21-9-10-22-18(13-21)11-15-5-7-16(19)8-6-15/h2-8,18H,9-13H2,1H3
• InChIKey: CFWNFTLPVYXQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-[(4-fluorophenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]morpholine
• 别名: 2-(4-fluorobenzyl)-4-[(6-methyl-2-pyridinyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1983707
• LogD (pH = 7.4): 2.8849432
• Log P: 2.9069152
• 摩尔折射率: 84.8418 cm^3
• 极化性: 32.895123 Å^3
• 极化表面积: 25.36 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: 3.12
• LOG S: -3.3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4