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

• ChemBase编号: 749533
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H30N2O3/c1-24-19-12-15(6-7-18(19)23)13-20-9-10-21(16-4-2-3-5-16)17(14-20)8-11-22/h6-7,12,16-17,22-23H,2-5,8-11,13-14H2,1H3
• InChIKey: MZZABAVCVRQEOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.2122445
• LogD (pH = 7.4): 0.2645312
• Log P: 1.6802486
• 摩尔折射率: 96.336 cm^3
• 极化性: 37.760674 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
• Acid pKa: 10.02134
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.56
• LOG S: -0.72
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5