1-[(2,3-difluorophenyl)methyl]-3-({[(5,6-dimethylpyridin-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 664677
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1cc(c(nc1)C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1cnc(c(c1)C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H25F2N3O2/c1-14-9-16(11-25-15(14)2)10-24-13-21(28)7-4-8-26(20(21)27)12-17-5-3-6-18(22)19(17)23/h3,5-6,9,11,24,28H,4,7-8,10,12-13H2,1-2H3
• InChIKey: HTFCQHLSSTYYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-({[(5,6-dimethylpyridin-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-({[(5,6-dimethylpyridin-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-({[(5,6-dimethylpyridin-3-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67685026
• LogD (pH = 7.4): 1.0495089
• Log P: 2.0905933
• 摩尔折射率: 103.0707 cm^3
• 极化性: 39.266983 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: 1.77
• LOG S: -2.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6