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

• ChemBase编号: 536808
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)CN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1)C1CCCC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C24H37N3O3/c28-22(17-25-12-6-1-7-13-25)19-30-23-11-5-2-8-20(23)16-26-14-15-27(24(29)18-26)21-9-3-4-10-21/h2,5,8,11,21-22,28H,1,3-4,6-7,9-10,12-19H2
• InChIKey: CHBNNHLLFZNAII-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.2480766
• LogD (pH = 7.4): 0.8746337
• Log P: 2.297217
• 摩尔折射率: 119.3319 cm^3
• 极化性: 46.843884 Å^3
• 极化表面积: 56.25 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: 3.85
• LOG S: -2.23
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8