2-{1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 591965
• 分子式: C15H24N2O2
• 平均质量: 264.36326
• 单一同位素质量: 264.18377802
• SMILES: N1(Cc2cc(c(cc2)OC)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C15H24N2O2/c1-12-9-13(3-4-15(12)19-2)11-17-7-6-16-10-14(17)5-8-18/h3-4,9,14,16,18H,5-8,10-11H2,1-2H3
• InChIKey: ZQHYBIGZQONQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0133789
• LogD (pH = 7.4): -0.5631404
• Log P: 1.1640892
• 摩尔折射率: 77.6884 cm^3
• 极化性: 30.444551 Å^3
• 极化表面积: 44.73 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: 1.22
• LOG S: -1.16
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5