4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 540912
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)O)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H28N2O2/c21-12-9-17-14-19(13-15-5-7-18(22)8-6-15)10-11-20(17)16-3-1-2-4-16/h5-8,16-17,21-22H,1-4,9-14H2
• InChIKey: RWTZHPDEJBVZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• 别名: 4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.72549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0669999
• LogD (pH = 7.4): 0.38813627
• Log P: 1.6650676
• 摩尔折射率: 89.8728 cm^3
• 极化性: 35.247883 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.71
• LOG S: -1.16
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5