2-[2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 313711
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C2CN(Cc3c(OCCO)cccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H35N3O3/c1-30-24-10-8-22(9-11-24)27-13-15-28(16-14-27)23-6-4-12-26(20-23)19-21-5-2-3-7-25(21)31-18-17-29/h2-3,5,7-11,23,29H,4,6,12-20H2,1H3
• InChIKey: BRJYXYHOMWOSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-[2-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.079709135
• LogD (pH = 7.4): 1.7013041
• Log P: 3.1316469
• 摩尔折射率: 125.5983 cm^3
• 极化性: 48.571323 Å^3
• 极化表面积: 48.41 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: 2.83
• LOG S: -2.61
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7