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

• ChemBase编号: 854169
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2ncc(C#N)cc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)C#N)CCOc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c21-13-17-7-8-19(22-14-17)23-11-4-9-20(15-23,16-24)10-12-25-18-5-2-1-3-6-18/h1-3,5-8,14,24H,4,9-12,15-16H2
• InChIKey: FPJMPTRUAJOFBP-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.9683216
• LogD (pH = 7.4): 2.9687755
• Log P: 2.9687812
• 摩尔折射率: 97.9408 cm^3
• 极化性: 37.29452 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: 3.05
• LOG S: -4.53
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 6