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

• ChemBase编号: 832876
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2nc(C#N)ccc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C21H25N3O/c22-15-19-10-4-11-20(23-19)24-14-6-13-21(16-24,17-25)12-5-9-18-7-2-1-3-8-18/h1-4,7-8,10-11,25H,5-6,9,12-14,16-17H2
• InChIKey: ZUXUYCAZMORRKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.479796
• LogD (pH = 7.4): 4.480096
• Log P: 4.4800997
• 摩尔折射率: 100.6772 cm^3
• 极化性: 38.397987 Å^3
• 极化表面积: 60.15 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.93
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 6