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

• ChemBase编号: 745689
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(CC(=O)NCC1)Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H31N3O4/c1-26-18-6-5-16(12-23-10-7-21-20(25)14-23)11-19(18)27-15-17(24)13-22-8-3-2-4-9-22/h5-6,11,17,24H,2-4,7-10,12-15H2,1H3,(H,21,25)
• InChIKey: CTKUGNSGHSVEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperazin-2-one
• IUPAC传统名: 4-({3-[2-hydroxy-3-(piperidin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperazin-2-one
• 别名: 4-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)-4-methoxybenzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.504605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7639487
• LogD (pH = 7.4): -0.77037656
• Log P: 0.5611676
• 摩尔折射率: 104.4852 cm^3
• 极化性: 40.892513 Å^3
• 极化表面积: 74.27 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.35
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8