6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 631916
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2nc(C#N)ccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H23N3O2/c21-15-17-5-4-8-19(22-17)23-12-9-20(16-24,10-13-23)11-14-25-18-6-2-1-3-7-18/h1-8,24H,9-14,16H2
• InChIKey: DNSLPGZXEXXGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile

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): 3.1984158
• LogD (pH = 7.4): 3.1987202
• Log P: 3.198724
• 摩尔折射率: 97.7228 cm^3
• 极化性: 37.30058 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: 2.6
• LOG S: -4.15
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6