2-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 598095
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2nccc(C#N)c2)CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C#N)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H23N3O2/c1-25-18-4-2-16(3-5-18)13-20(15-24)7-10-23(11-8-20)19-12-17(14-21)6-9-22-19/h2-6,9,12,24H,7-8,10-11,13,15H2,1H3
• InChIKey: LTGCMVQGZLMGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[4-(hydroxymethyl)-4-(4-methoxybenzyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8913403
• LogD (pH = 7.4): 2.891531
• Log P: 2.8915336
• 摩尔折射率: 98.4644 cm^3
• 极化性: 37.21525 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.04
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5