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

• ChemBase编号: 674642
• 分子式: C18H26F2N2O2
• 平均质量: 340.4080464
• 单一同位素质量: 340.19623452
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: CC(CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C)C
• InChI: InChI=1S/C18H26F2N2O2/c1-13(2)10-21(3)12-18(24)7-4-8-22(17(18)23)11-14-5-6-15(19)16(20)9-14/h5-6,9,13,24H,4,7-8,10-12H2,1-3H3
• InChIKey: PBEGBJZLJHBHLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87081397
• LogD (pH = 7.4): 0.19877417
• Log P: 2.5663521
• 摩尔折射率: 90.0212 cm^3
• 极化性: 34.415016 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.35
• LOG S: -2.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5