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

• ChemBase编号: 382747
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: N1(c2c(C#N)cccn2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C14H19N3O/c1-2-14(11-18)6-4-8-17(10-14)13-12(9-15)5-3-7-16-13/h3,5,7,18H,2,4,6,8,10-11H2,1H3
• InChIKey: ZURFUXGLALCICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0709915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.070391
• LogD (pH = 7.4): 2.0712967
• Log P: 2.0713084
• 摩尔折射率: 71.7522 cm^3
• 极化性: 27.024265 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.76
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3