2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 727072
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: N1(c2nccc(C#N)c2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C#N)CC=C(C)C
• InChI: InChI=1S/C17H23N3O/c1-14(2)4-7-17(13-21)6-3-9-20(12-17)16-10-15(11-18)5-8-19-16/h4-5,8,10,21H,3,6-7,9,12-13H2,1-2H3
• InChIKey: FXIBENHYQQEWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.060727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8416946
• LogD (pH = 7.4): 2.8418827
• Log P: 2.8418853
• 摩尔折射率: 86.3528 cm^3
• 极化性: 32.30719 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: 2.72
• LOG S: -3.87
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 4