1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 677109
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N#CC1CCN(Cc2cc(OCC(CN3CCN(CC3)CC)O)ccc2)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCC(CC1)C#N)O
• InChI: InChI=1S/C22H34N4O2/c1-2-24-10-12-26(13-11-24)17-21(27)18-28-22-5-3-4-20(14-22)16-25-8-6-19(15-23)7-9-25/h3-5,14,19,21,27H,2,6-13,16-18H2,1H3
• InChIKey: RGXXHJWRIOISJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carbonitrile
• 别名: 1-{3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]benzyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.502237
• LogD (pH = 7.4): -0.011485807
• Log P: 1.480268
• 摩尔折射率: 113.2054 cm^3
• 极化性: 44.051857 Å^3
• 极化表面积: 62.97 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: 1
• Log P: 1.05
• LOG S: -2.17
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8