2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 605494
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(N2CC(N(CC2)C2CCCC2)CCO)c(C#N)ccc(n1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C18H26N4O/c1-14-6-7-15(12-19)18(20-14)21-9-10-22(16-4-2-3-5-16)17(13-21)8-11-23/h6-7,16-17,23H,2-5,8-11,13H2,1H3
• InChIKey: DGNQVUWHANPUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.623415
• LogD (pH = 7.4): 1.1495492
• Log P: 2.0769873
• 摩尔折射率: 92.2475 cm^3
• 极化性: 35.111958 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.66
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4