3-({[2-(dimethylamino)ethyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 849451
• 分子式: C18H28FN3O3
• 平均质量: 353.4316232
• 单一同位素质量: 353.21146999
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCN(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCN(C)C)F
• InChI: InChI=1S/C18H28FN3O3/c1-21(2)10-8-20-13-18(24)7-4-9-22(17(18)23)12-14-11-15(25-3)5-6-16(14)19/h5-6,11,20,24H,4,7-10,12-13H2,1-3H3
• InChIKey: NDPBJEHJWQGBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)ethyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[2-(dimethylamino)ethyl]amino}methyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-({[2-(dimethylamino)ethyl]amino}methyl)-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.59564
• LogD (pH = 7.4): -1.0843955
• Log P: 0.65727234
• 摩尔折射率: 95.2482 cm^3
• 极化性: 36.935513 Å^3
• 极化表面积: 65.04 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: 0.55
• LOG S: -2.25
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8