2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase编号: 501641
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: N1(c2nccc(C#N)c2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C#N)Cc1ccccc1F
• InChI: InChI=1S/C19H20FN3O/c20-17-5-2-1-4-16(17)11-19(14-24)7-3-9-23(13-19)18-10-15(12-21)6-8-22-18/h1-2,4-6,8,10,24H,3,7,9,11,13-14H2
• InChIKey: NAKKMVNKZDSXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.059553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3476236
• LogD (pH = 7.4): 3.3478117
• Log P: 3.347814
• 摩尔折射率: 92.0636 cm^3
• 极化性: 34.35926 Å^3
• 极化表面积: 60.15 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.04
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4