3-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 822609
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2c(F)cncc2)CCC1
• Canonical SMILES: O=C(c1ccncc1F)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H18FN5O/c17-14-10-18-7-4-13(14)15(23)21-9-12-3-1-8-22(11-12)16-19-5-2-6-20-16/h2,4-7,10,12H,1,3,8-9,11H2,(H,21,23)
• InChIKey: PJKURYXAOULISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 3-fluoro-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 3-fluoro-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.505216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1456832
• LogD (pH = 7.4): 1.1479195
• Log P: 1.1479511
• 摩尔折射率: 85.3717 cm^3
• 极化性: 31.249386 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 0.8
• LOG S: -2.18
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4