4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide

• ChemBase编号: 461095
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: C(=O)(c1ccc(cc1)F)NCCNCC1(O)CNCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNCC1(O)CCCNC1
• InChI: InChI=1S/C15H22FN3O2/c16-13-4-2-12(3-5-13)14(20)19-9-8-18-11-15(21)6-1-7-17-10-15/h2-5,17-18,21H,1,6-11H2,(H,19,20)
• InChIKey: OFTBGVCLEPYVJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide
• 别名: 4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.97886
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -5.124741
• LogD (pH = 7.4): -2.7112613
• Log P: 0.16068852
• 摩尔折射率: 79.0914 cm^3
• 极化性: 30.519682 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.64
• LOG S: -1.9
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6