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

• ChemBase编号: 743826
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(C2CCN(CC2)Cc2ncccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H38N4O2/c1-2-32-26-9-4-3-7-22(26)19-29-16-17-30(21-25(29)12-18-31)24-10-14-28(15-11-24)20-23-8-5-6-13-27-23/h3-9,13,24-25,31H,2,10-12,14-21H2,1H3
• InChIKey: IJJSEWAUGKHGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[1-(2-pyridinylmethyl)-4-piperidinyl]-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): -2.3046467
• LogD (pH = 7.4): 0.6161619
• Log P: 2.0056024
• 摩尔折射率: 130.0751 cm^3
• 极化性: 51.077374 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -1.16
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7