2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 778787
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(c2c(C#N)cccn2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C20H23N3O/c1-16-6-2-3-7-17(16)12-20(15-24)9-5-11-23(14-20)19-18(13-21)8-4-10-22-19/h2-4,6-8,10,24H,5,9,11-12,14-15H2,1H3
• InChIKey: ZAJNEXHFDWAAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.05968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7176166
• LogD (pH = 7.4): 3.718522
• Log P: 3.7185338
• 摩尔折射率: 96.8884 cm^3
• 极化性: 36.47063 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: 3.26
• LOG S: -4.59
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4