1-[4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 741646
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)C)CCN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H33N3O3/c1-18(25)24-13-11-23(12-14-24)15-19-7-3-4-8-21(19)27-17-20(26)16-22-9-5-2-6-10-22/h3-4,7-8,20,26H,2,5-6,9-17H2,1H3
• InChIKey: LHSZXBUGHZNYDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[(4-acetylpiperazin-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0369267
• LogD (pH = 7.4): -0.39189819
• Log P: 1.0696609
• 摩尔折射率: 107.5088 cm^3
• 极化性: 42.047462 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.67
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7