N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxypyridine-4-carboxamide

• ChemBase编号: 611030
• 分子式: C18H14FN3O2
• 平均质量: 323.3210632
• 单一同位素质量: 323.10700492
• SMILES: C(=O)(NC(c1ccc(cc1)F)c1ccncc1)c1c(O)cncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccncc1O
• InChI: InChI=1S/C18H14FN3O2/c19-14-3-1-12(2-4-14)17(13-5-8-20-9-6-13)22-18(24)15-7-10-21-11-16(15)23/h1-11,17,23H,(H,22,24)
• InChIKey: ZMHRCRUFORMBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxypyridine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxypyridine-4-carboxamide
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-3-hydroxyisonicotinamide

理论计算性质

JChem

• Acid pKa: 7.4016895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.489134
• LogD (pH = 7.4): 2.3143103
• Log P: 2.6100671
• 摩尔折射率: 86.812 cm^3
• 极化性: 32.671627 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.06
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4