6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 468751
• 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)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cccc(n1)C#N)CCOc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c21-14-17-6-4-9-19(22-17)23-12-5-10-20(15-23,16-24)11-13-25-18-7-2-1-3-8-18/h1-4,6-9,24H,5,10-13,15-16H2
• InChIKey: UWZVEBZJTPVGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.066528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3543274
• LogD (pH = 7.4): 3.3546278
• Log P: 3.3546317
• 摩尔折射率: 97.5688 cm^3
• 极化性: 37.30056 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: 2.64
• LOG S: -4.18
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6