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

• ChemBase编号: 486715
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: N1(Cc2c(OCC(CN3CCCCC3)O)cccc2)CCN(CCC(=O)N)CC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C22H36N4O3/c23-22(28)8-11-24-12-14-26(15-13-24)16-19-6-2-3-7-21(19)29-18-20(27)17-25-9-4-1-5-10-25/h2-3,6-7,20,27H,1,4-5,8-18H2,(H2,23,28)
• InChIKey: AIGRAIKRVLNVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]propanamide
• IUPAC传统名: 3-[4-({2-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-1-yl]propanamide
• 别名: 3-(4-{2-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.076417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0698347
• LogD (pH = 7.4): -1.6244235
• Log P: 0.75082004
• 摩尔折射率: 115.8438 cm^3
• 极化性: 45.41617 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: 0.77
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 10