4-(2-{1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl}ethyl)morpholine

• ChemBase编号: 529005
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(Cc2c(ccc(c2)F)C)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C19H29FN2O/c1-16-5-6-18(20)14-17(16)15-22-8-3-2-4-19(22)7-9-21-10-12-23-13-11-21/h5-6,14,19H,2-4,7-13,15H2,1H3
• InChIKey: UCICNSCPVIKPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl}ethyl)morpholine
• 别名: 4-{2-[1-(5-fluoro-2-methylbenzyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.630718
• LogD (pH = 7.4): 1.4491782
• Log P: 3.341003
• 摩尔折射率: 93.6295 cm^3
• 极化性: 36.124336 Å^3
• 极化表面积: 15.71 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: 2.97
• LOG S: -3.06
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5