1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(3-methylphenyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 842739
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-15-5-2-6-16(11-15)12-24-14-21(27)9-4-10-25(20(21)26)13-17-7-3-8-18(22)19(17)23/h2-3,5-8,11,24,27H,4,9-10,12-14H2,1H3
• InChIKey: MUIPGZSYQTWAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(3-methylphenyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(3-methylphenyl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-{[(3-methylbenzyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.451013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23246287
• LogD (pH = 7.4): 1.814863
• Log P: 3.1768956
• 摩尔折射率: 100.6361 cm^3
• 极化性: 38.374886 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.78
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6