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

• ChemBase编号: 827006
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(N2CC(CO)(CCOc3ccccc3)CCC2)ccnc1OC)C#N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1C#N)OC)CCOc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-26-20-18(14-22)19(8-11-23-20)24-12-5-9-21(15-24,16-25)10-13-27-17-6-3-2-4-7-17/h2-4,6-8,11,25H,5,9-10,12-13,15-16H2,1H3
• InChIKey: AMBMIUOWHMYBOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8090675
• LogD (pH = 7.4): 2.8110843
• Log P: 2.81111
• 摩尔折射率: 104.404 cm^3
• 极化性: 39.81943 Å^3
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.24
• 极化表面积: 78.61 Å^2
• 可自由旋转的化学键: 7