2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 533776
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(C(CN(CC1)C1CCOCC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c1-24-19-11-16(12-20(13-19)25-2)14-21-6-7-22(15-18(21)3-8-23)17-4-9-26-10-5-17/h11-13,17-18,23H,3-10,14-15H2,1-2H3
• InChIKey: LTLNSZHEEQQZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(tetrahydro-2H-pyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3077173
• LogD (pH = 7.4): -0.6678671
• Log P: 0.8372305
• 摩尔折射率: 102.8806 cm^3
• 极化性: 40.366932 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -0.54
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5