2-[1-cyclopentyl-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 546586
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C20H28N2O/c23-16-12-20-17-21(13-6-9-18-7-2-1-3-8-18)14-15-22(20)19-10-4-5-11-19/h1-3,7-8,19-20,23H,4-5,10-17H2
• InChIKey: XUZRTPJHZJENOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26881024
• LogD (pH = 7.4): 1.2213548
• Log P: 3.0199327
• 摩尔折射率: 93.5238 cm^3
• 极化性: 37.248222 Å^3
• 极化表面积: 26.71 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: 1.83
• LOG S: -2.37
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6