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

• ChemBase编号: 353547
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1ncccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2N3O2/c21-17-6-5-15(12-18(17)22)13-25-11-3-8-20(27,19(25)26)14-23-10-7-16-4-1-2-9-24-16/h1-2,4-6,9,12,23,27H,3,7-8,10-11,13-14H2
• InChIKey: BUFNCWLOJCEUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2325491
• LogD (pH = 7.4): 0.32047874
• Log P: 1.7642863
• 摩尔折射率: 97.6152 cm^3
• 极化性: 37.512726 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.34
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7