1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 537642
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H23F2N3O2/c1-14-5-2-7-16(24-14)11-23-13-20(27)9-4-10-25(19(20)26)12-15-6-3-8-17(21)18(15)22/h2-3,5-8,23,27H,4,9-13H2,1H3
• InChIKey: BJURIQYONKSEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-({[(6-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40208232
• LogD (pH = 7.4): 1.2549134
• Log P: 1.6586437
• 摩尔折射率: 97.5073 cm^3
• 极化性: 37.5104 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.34
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6