1-(2-{1-[(5-fluoro-2-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 684100
• 分子式: C20H27FN2O
• 平均质量: 330.4395832
• 单一同位素质量: 330.21074171
• SMILES: N1(C(C2=CCCN(C2)Cc2c(ccc(c2)F)C)CCCC1)C(=O)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC=C(C1)C1CCCCN1C(=O)C)C
• InChI: InChI=1S/C20H27FN2O/c1-15-8-9-19(21)12-18(15)14-22-10-5-6-17(13-22)20-7-3-4-11-23(20)16(2)24/h6,8-9,12,20H,3-5,7,10-11,13-14H2,1-2H3
• InChIKey: UWAQMKBGLBSQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(5-fluoro-2-methylphenyl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[(5-fluoro-2-methylphenyl)methyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-(5-fluoro-2-methylbenzyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.42795622
• LogD (pH = 7.4): 2.2014585
• Log P: 3.023482
• 摩尔折射率: 96.8298 cm^3
• 极化性: 36.71407 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3