3-[(cyclohexylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 530890
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-8-7-14(11-17(16)21)12-23-10-4-9-19(25,18(23)24)13-22-15-5-2-1-3-6-15/h7-8,11,15,22,25H,1-6,9-10,12-13H2
• InChIKey: IRTPALKDTQQVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclohexylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclohexylamino)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463252
• 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: 35.531235 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: -3.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5