2-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 828999
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(oc(cc1)CN1CC(OCc2cnccc2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H23N3O2/c24-13-19-6-1-2-8-22(19)23-10-9-21(28-23)16-26-12-4-7-20(15-26)27-17-18-5-3-11-25-14-18/h1-3,5-6,8-11,14,20H,4,7,12,15-17H2
• InChIKey: FGAHBCYKOIIUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]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): 0.52656335
• LogD (pH = 7.4): 2.3298628
• Log P: 3.3236017
• 摩尔折射率: 108.4373 cm^3
• 极化性: 43.07387 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: 2.8
• LOG S: -2.27
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 6