4-{[1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]methyl}morpholine

• ChemBase编号: 756850
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)c2cc(c(cc2)F)C)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C18H25FN2O2/c1-14-12-15(5-6-17(14)19)18(22)21-7-3-2-4-16(21)13-20-8-10-23-11-9-20/h5-6,12,16H,2-4,7-11,13H2,1H3
• InChIKey: XBBRNCFXYSNHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]methyl}morpholine
• 别名: 4-{[1-(4-fluoro-3-methylbenzoyl)-2-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4257362
• LogD (pH = 7.4): 2.5608523
• Log P: 2.6376388
• 摩尔折射率: 89.0932 cm^3
• 极化性: 33.7726 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3