2-[5-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 864570
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(oc(cc1)CN1CC(CN(C)C)(O)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C20H25N3O2/c1-22(2)14-20(24)10-5-11-23(15-20)13-17-8-9-19(25-17)18-7-4-3-6-16(18)12-21/h3-4,6-9,24H,5,10-11,13-15H2,1-2H3
• InChIKey: CYFHHUWLXXYBQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)furan-2-yl]benzonitrile
• 别名: 2-[5-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)-2-furyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.041678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.766089
• LogD (pH = 7.4): -0.13169612
• Log P: 2.1160877
• 摩尔折射率: 99.1391 cm^3
• 极化性: 39.515976 Å^3
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.45
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5