N-(6-fluoropyridin-3-yl)-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 604879
• 分子式: C15H18FN5O
• 平均质量: 303.3347232
• 单一同位素质量: 303.14953844
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1cnc(F)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1ccc(nc1)F
• InChI: InChI=1S/C15H18FN5O/c16-14-4-3-13(8-18-14)19-15(22)21-6-1-2-12(10-21)9-20-7-5-17-11-20/h3-5,7-8,11-12H,1-2,6,9-10H2,(H,19,22)
• InChIKey: YOXSMMUQCHLRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoropyridin-3-yl)-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-fluoropyridin-3-yl)-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-(6-fluoropyridin-3-yl)-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5283796
• LogD (pH = 7.4): 0.992585
• Log P: 1.060969
• 摩尔折射率: 82.557 cm^3
• 极化性: 30.053015 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3