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

• ChemBase编号: 787331
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(N2CCC(CC2)(CO)CCOc2ccccc2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c21-15-17-5-4-11-22-19(17)23-12-8-20(16-24,9-13-23)10-14-25-18-6-2-1-3-7-18/h1-7,11,24H,8-10,12-14,16H2
• InChIKey: XGXPKKHKSJIWGF-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.8119442
• LogD (pH = 7.4): 2.8128622
• Log P: 2.8128738
• 摩尔折射率: 98.0948 cm^3
• 极化性: 37.296497 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: 2.77
• LOG S: -4.29
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6