3-[(cyclohexylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 505551
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-9-4-6-14(17(16)21)12-23-11-5-10-19(25,18(23)24)13-22-15-7-2-1-3-8-15/h4,6,9,15,22,25H,1-3,5,7-8,10-13H2
• InChIKey: LFUIODNQJWRAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclohexylamino)methyl]-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclohexylamino)methyl]-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.45891777
• LogD (pH = 7.4): 0.4782809
• Log P: 2.7382715
• 摩尔折射率: 91.9965 cm^3
• 极化性: 35.531094 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5