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

• ChemBase编号: 763484
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(Cc1nc(c[nH]1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1cccc(c1F)F)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-9-22-16(23-13)11-24(2)12-19(27)7-4-8-25(18(19)26)10-14-5-3-6-15(20)17(14)21/h3,5-6,9,27H,4,7-8,10-12H2,1-2H3,(H,22,23)
• InChIKey: VHPLZZRGDFCDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.429388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38415974
• LogD (pH = 7.4): 0.9740522
• Log P: 1.1325886
• 摩尔折射率: 97.7629 cm^3
• 极化性: 37.10617 Å^3
• 极化表面积: 72.46 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: 1.85
• LOG S: -2.81
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6