3-{[cyclohexyl(methyl)amino]methyl}-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 471301
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H28F2N2O2/c1-23(16-8-3-2-4-9-16)14-20(26)11-6-12-24(19(20)25)13-15-7-5-10-17(21)18(15)22/h5,7,10,16,26H,2-4,6,8-9,11-14H2,1H3
• InChIKey: IMXPUZGLKKJEPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.47113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34319985
• LogD (pH = 7.4): 0.5242305
• Log P: 3.1213195
• 摩尔折射率: 97.2912 cm^3
• 极化性: 37.362064 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.92
• LOG S: -3.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5