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

• ChemBase编号: 526896
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(C2CCN(CC2)CCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C1CCN(CC1)CCC
• InChI: InChI=1S/C23H39N3O2/c1-3-12-24-13-9-21(10-14-24)26-16-15-25(22(19-26)11-17-27)18-20-7-5-6-8-23(20)28-4-2/h5-8,21-22,27H,3-4,9-19H2,1-2H3
• InChIKey: LPPQBFKMIXRZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-ethoxybenzyl)-4-(1-propyl-4-piperidinyl)-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): -3.292166
• LogD (pH = 7.4): -0.4336559
• Log P: 2.2966602
• 摩尔折射率: 117.4142 cm^3
• 极化性: 46.067707 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -0.77
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5