N-[4-fluoro-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 527335
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: N1(c2ncccn2)CC(NC(=O)Nc2cc(NC(=O)CC)ccc2F)CCC1
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NC1CCCN(C1)c1ncccn1)F
• InChI: InChI=1S/C19H23FN6O2/c1-2-17(27)23-13-6-7-15(20)16(11-13)25-19(28)24-14-5-3-10-26(12-14)18-21-8-4-9-22-18/h4,6-9,11,14H,2-3,5,10,12H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: OKBIHLNQCAXAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[4-fluoro-3-({[1-(pyrimidin-2-yl)piperidin-3-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-[4-fluoro-3-({[(1-pyrimidin-2-ylpiperidin-3-yl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.3924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3104682
• LogD (pH = 7.4): 2.3125703
• Log P: 2.3126397
• 摩尔折射率: 106.5398 cm^3
• 极化性: 38.3832 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.37
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 5