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

• ChemBase编号: 568818
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N#CC1CCN(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H31N3O4/c1-26-21-12-18(14-23-6-4-17(13-22)5-7-23)2-3-20(21)28-16-19(25)15-24-8-10-27-11-9-24/h2-3,12,17,19,25H,4-11,14-16H2,1H3
• InChIKey: CJNOXSDYNIWFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0455945
• LogD (pH = 7.4): 0.54990435
• Log P: 0.9001687
• 摩尔折射率: 107.9444 cm^3
• 极化性: 42.06093 Å^3
• 极化表面积: 78.19 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: 0.62
• LOG S: -1.83
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 8