3-{[(5-fluoro-2-methylphenyl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 448099
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(C(=O)CCNCc2c(ccc(c2)F)C)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCNCc1cc(F)ccc1C
• InChI: InChI=1S/C17H25FN2O/c1-13-4-3-9-20(12-13)17(21)7-8-19-11-15-10-16(18)6-5-14(15)2/h5-6,10,13,19H,3-4,7-9,11-12H2,1-2H3
• InChIKey: FCCMTYFADMTITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-fluoro-2-methylphenyl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(5-fluoro-2-methylphenyl)methyl]amino}-1-(3-methylpiperidin-1-yl)propan-1-one
• 别名: (5-fluoro-2-methylbenzyl)[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24763319
• LogD (pH = 7.4): 1.2686131
• Log P: 2.7584624
• 摩尔折射率: 83.5768 cm^3
• 极化性: 32.16084 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5