4-fluoro-N-(2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)benzamide

• ChemBase编号: 833004
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1c(ncnc1NCCNC(=O)c1ccc(cc1)F)C1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C18H22FN5O/c19-15-3-1-14(2-4-15)18(25)22-10-9-21-17-11-16(23-12-24-17)13-5-7-20-8-6-13/h1-4,11-13,20H,5-10H2,(H,22,25)(H,21,23,24)
• InChIKey: XPKIFVWJAKCDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)benzamide
• 别名: 4-fluoro-N-{2-[(6-piperidin-4-ylpyrimidin-4-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.749625
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8589017
• LogD (pH = 7.4): -1.1004171
• Log P: 1.3706584
• 摩尔折射率: 96.5332 cm^3
• 极化性: 35.391747 Å^3
• 极化表面积: 78.94 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: 3
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6