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

• ChemBase编号: 556406
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(Cc2c(O)cccc2OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C19H30N2O3/c1-24-19-8-4-7-18(23)17(19)14-20-10-11-21(15-5-2-3-6-15)16(13-20)9-12-22/h4,7-8,15-16,22-23H,2-3,5-6,9-14H2,1H3
• InChIKey: ISQUBAPKNGJZQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.411847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1278635
• LogD (pH = 7.4): 0.4281356
• Log P: 1.2522461
• 摩尔折射率: 96.336 cm^3
• 极化性: 37.75964 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -1.09
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5