6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 864748
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: N1(c2nc(C#N)ccc2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cccc(n1)C#N)Cc1ccccc1F
• InChI: InChI=1S/C19H20FN3O/c20-17-7-2-1-5-15(17)11-19(14-24)9-4-10-23(13-19)18-8-3-6-16(12-21)22-18/h1-3,5-8,24H,4,9-11,13-14H2
• InChIKey: AKLCLANCQCLUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-[3-(2-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carbonitrile

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): 3.7333605
• LogD (pH = 7.4): 3.7336607
• Log P: 3.7336645
• 摩尔折射率: 91.6916 cm^3
• 极化性: 34.365242 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: 2.68
• LOG S: -4.13
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4