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

• ChemBase编号: 705952
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C(CN(CC1)Cc1ncccc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C17H27N3O/c21-12-8-17-14-19(13-15-5-3-4-9-18-15)10-11-20(17)16-6-1-2-7-16/h3-5,9,16-17,21H,1-2,6-8,10-14H2
• InChIKey: MFVBAWRAVLFEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(2-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): -1.8135003
• LogD (pH = 7.4): -0.22227663
• Log P: 1.4098883
• 摩尔折射率: 85.2128 cm^3
• 极化性: 33.74837 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: -0.94
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5