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

• ChemBase编号: 406678
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(oc(cc1)CN1CCC(CC1)OCc1ncccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C23H23N3O2/c24-15-18-5-1-2-7-22(18)23-9-8-21(28-23)16-26-13-10-20(11-14-26)27-17-19-6-3-4-12-25-19/h1-9,12,20H,10-11,13-14,16-17H2
• InChIKey: CARBSGDWBLZBEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.015599971
• LogD (pH = 7.4): 1.7606637
• Log P: 2.9476705
• 摩尔折射率: 108.1359 cm^3
• 极化性: 43.075027 Å^3
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.29
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 6