1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(pyridin-4-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 792592
• 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)CNCCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1ccncc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-28-18-3-4-19(22)17(13-18)14-25-12-2-8-21(27,20(25)26)15-24-11-7-16-5-9-23-10-6-16/h3-6,9-10,13,24,27H,2,7-8,11-12,14-15H2,1H3
• InChIKey: CWQBMQOTOZOPPU-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-4-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(pyridin-4-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(2-pyridin-4-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8390574
• LogD (pH = 7.4): -0.17563553
• Log P: 1.4340897
• 摩尔折射率: 104.4398 cm^3
• 极化性: 40.33737 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