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

• ChemBase编号: 462748
• 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)CNCCc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1ccccn1)F
• InChI: InChI=1S/C21H26FN3O3/c1-28-18-6-7-19(22)16(13-18)14-25-12-4-9-21(27,20(25)26)15-23-11-8-17-5-2-3-10-24-17/h2-3,5-7,10,13,23,27H,4,8-9,11-12,14-15H2,1H3
• InChIKey: ZYEPNFIHZTVFLT-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-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(pyridin-2-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(2-pyridin-2-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5329223
• LogD (pH = 7.4): 0.020105524
• Log P: 1.4639131
• 摩尔折射率: 103.862 cm^3
• 极化性: 40.33925 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