1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidine-4-carbonitrile

• ChemBase编号: 652372
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(CN2CCC(C#N)CC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C22H33N3O4/c1-28-21-2-3-22(18(12-21)14-24-8-4-17(13-23)5-9-24)29-16-20(27)15-25-10-6-19(26)7-11-25/h2-3,12,17,19-20,26-27H,4-11,14-16H2,1H3
• InChIKey: DXKWDVZDIBKOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidine-4-carbonitrile
• IUPAC传统名: 1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidine-4-carbonitrile
• 别名: 1-{2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxybenzyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.867245
• LogD (pH = 7.4): -0.6590745
• Log P: 0.43672875
• 摩尔折射率: 112.5942 cm^3
• 极化性: 43.825638 Å^3
• 极化表面积: 89.19 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: 2
• Log P: 0.57
• LOG S: -1.89
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 8