3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 851499
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1cc(c(cc1)F)F
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-15-4-2-5-17(10-15)13-25-9-3-8-21(27,20(25)26)14-24-12-16-6-7-18(22)19(23)11-16/h2,4-7,10-11,24,27H,3,8-9,12-14H2,1H3
• InChIKey: NEIHBQKJTRVUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-({[(3,4-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-{[(3,4-difluorobenzyl)amino]methyl}-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49168444
• LogD (pH = 7.4): 2.2047536
• Log P: 3.1768956
• 摩尔折射率: 100.6361 cm^3
• 极化性: 38.37503 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: -4.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6