1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 519851
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC1(O)CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1(O)CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O3/c21-16-6-5-15(11-17(16)22)12-24-10-4-9-20(27,18(24)25)14-23-13-19(26)7-2-1-3-8-19/h5-6,11,23,26-27H,1-4,7-10,12-14H2
• InChIKey: DUAQFTGCQVACER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[(1-hydroxycyclohexyl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.448786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1401211
• LogD (pH = 7.4): 0.18136217
• Log P: 1.9719383
• 摩尔折射率: 98.1784 cm^3
• 极化性: 38.025074 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.36
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6