1-[(2,3-difluorophenyl)methyl]-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 337800
• 分子式: C17H25F2N3O2
• 平均质量: 341.3961064
• 单一同位素质量: 341.1914835
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCCN(C)C
• Canonical SMILES: CN(CCNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H25F2N3O2/c1-21(2)10-8-20-12-17(24)7-4-9-22(16(17)23)11-13-5-3-6-14(18)15(13)19/h3,5-6,20,24H,4,7-12H2,1-2H3
• InChIKey: MRXQZFISXYIFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-({[2-(dimethylamino)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2952669
• LogD (pH = 7.4): -0.78402233
• Log P: 0.95764554
• 摩尔折射率: 89.0014 cm^3
• 极化性: 34.114616 Å^3
• 极化表面积: 55.81 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: 0.52
• LOG S: -2.13
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7