1-({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 787847
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C22H34N4O3/c1-24-9-11-26(12-10-24)16-20(27)17-29-22-13-21(28-2)4-3-19(22)15-25-7-5-18(14-23)6-8-25/h3-4,13,18,20,27H,5-12,15-17H2,1-2H3
• InChIKey: ZTWQTFABVWPABM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)piperidine-4-carbonitrile
• 别名: 1-{2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxybenzyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2908666
• LogD (pH = 7.4): -0.043234643
• Log P: 0.9657887
• 摩尔折射率: 114.92 cm^3
• 极化性: 44.726055 Å^3
• 极化表面积: 72.2 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.66
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 8