1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(pyridin-3-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 583609
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1cccnc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-28-18-5-6-19(22)17(12-18)14-25-11-3-8-21(27,20(25)26)15-24-10-7-16-4-2-9-23-13-16/h2,4-6,9,12-13,24,27H,3,7-8,10-11,14-15H2,1H3
• InChIKey: FYLLTGLWAZTYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(pyridin-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(pyridin-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(2-pyridin-3-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6122298
• LogD (pH = 7.4): -0.13975085
• Log P: 1.4340897
• 摩尔折射率: 104.4398 cm^3
• 极化性: 40.338703 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.45
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8