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

• ChemBase编号: 838295
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C#N)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-15-18-7-11-22-19(14-18)23-12-9-20(16-24,10-13-23)8-6-17-4-2-1-3-5-17/h1-5,7,11,14,24H,6,8-10,12-13,16H2
• InChIKey: IVWTYWDOJGURLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.49358
• LogD (pH = 7.4): 3.493771
• Log P: 3.4937735
• 摩尔折射率: 96.6022 cm^3
• 极化性: 36.54767 Å^3
• 极化表面积: 60.15 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.35
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5