2-(4-fluoro-3-methylphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 681533
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Cc1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H29FN2O2/c1-16-14-17(5-6-19(16)21)15-20(24)23-8-3-2-4-18(23)7-9-22-10-12-25-13-11-22/h5-6,14,18H,2-4,7-13,15H2,1H3
• InChIKey: YNTRPQLBUGNJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluoro-3-methylphenyl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(2-{1-[(4-fluoro-3-methylphenyl)acetyl]-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): 1.0616504
• LogD (pH = 7.4): 2.4976397
• Log P: 2.677764
• 摩尔折射率: 98.01 cm^3
• 极化性: 37.659554 Å^3
• 极化表面积: 32.78 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: 2.66
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5