2-(5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 669440
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(oc(cc1)CN1CCC(c2ncc(cc2)C)(CC1)O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C23H23N3O2/c1-17-6-9-22(25-15-17)23(27)10-12-26(13-11-23)16-19-7-8-21(28-19)20-5-3-2-4-18(20)14-24/h2-9,15,27H,10-13,16H2,1H3
• InChIKey: XILCPYNAYZLGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 13.399263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37211996
• LogD (pH = 7.4): 2.1544924
• Log P: 3.0461125
• 摩尔折射率: 108.4657 cm^3
• 极化性: 42.92101 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.49
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4