4-[(5-ethylpyridin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 504335
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1(CC(OCC1)Cc1cc(F)ccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN2O/c1-2-15-6-7-18(21-12-15)13-22-8-9-23-19(14-22)11-16-4-3-5-17(20)10-16/h3-7,10,12,19H,2,8-9,11,13-14H2,1H3
• InChIKey: HCZKJTVETFRFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-[(5-ethyl-2-pyridinyl)methyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1531944
• LogD (pH = 7.4): 3.718397
• Log P: 3.733535
• 摩尔折射率: 89.8925 cm^3
• 极化性: 34.735928 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: 2.86
• LOG S: -1.63
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5