2-[1-cyclopentyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 490307
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O/c21-11-7-17-14-19(13-15-4-3-8-18-12-15)9-10-20(17)16-5-1-2-6-16/h3-4,8,12,16-17,21H,1-2,5-7,9-11,13-14H2
• InChIKey: XDRGHQBVNRUVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(3-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9352559
• LogD (pH = 7.4): -0.39998674
• Log P: 1.3284163
• 摩尔折射率: 85.735 cm^3
• 极化性: 33.747517 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -0.28
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5