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

• ChemBase编号: 527907
• 分子式: C19H28F2N2O3
• 平均质量: 370.4340264
• 单一同位素质量: 370.20679921
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CCC(O)(C)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)CCC(O)(C)C
• InChI: InChI=1S/C19H28F2N2O3/c1-18(2,25)8-10-22(3)13-19(26)7-4-9-23(17(19)24)12-14-5-6-15(20)16(21)11-14/h5-6,11,25-26H,4,7-10,12-13H2,1-3H3
• InChIKey: KGICQDFXRZZQMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8761767
• LogD (pH = 7.4): -0.35362083
• Log P: 1.3890584
• 摩尔折射率: 96.4917 cm^3
• 极化性: 36.908787 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7