2-{1-[(4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 719390
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(CN(Cc2ncccc2)CC1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1ccccn1
• InChI: InChI=1S/C21H29N3O2/c1-2-26-21-8-6-18(7-9-21)15-24-13-12-23(17-20(24)10-14-25)16-19-5-3-4-11-22-19/h3-9,11,20,25H,2,10,12-17H2,1H3
• InChIKey: FPBVUPGJJPPSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-ethoxybenzyl)-4-(2-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27102584
• LogD (pH = 7.4): 1.4599217
• Log P: 1.9787962
• 摩尔折射率: 104.624 cm^3
• 极化性: 41.064327 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.33
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6