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

• ChemBase编号: 831522
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O2/c21-17-10-5-7-15(18(17)22)13-24-12-6-11-20(26,19(24)25)14-23-16-8-3-1-2-4-9-16/h5,7,10,16,23,26H,1-4,6,8-9,11-14H2
• InChIKey: WTHUAYHNQQDCPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.023081832
• LogD (pH = 7.4): 0.8360768
• Log P: 3.18284
• 摩尔折射率: 96.5975 cm^3
• 极化性: 37.362064 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: 3.89
• LOG S: -4.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5