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

• ChemBase编号: 372439
• 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(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C20H23N3O2/c21-15-17-6-10-22-19(14-17)23-11-7-20(16-24,8-12-23)9-13-25-18-4-2-1-3-5-18/h1-6,10,14,24H,7-9,11-13,16H2
• InChIKey: SRUFANPVXNXHDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8126805
• LogD (pH = 7.4): 2.8128715
• Log P: 2.8128738
• 摩尔折射率: 98.0948 cm^3
• 极化性: 37.294487 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.05
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6