2-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 321158
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(oc(cc1)CN1CCC(CCn2nccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H24N4O/c23-16-19-4-1-2-5-21(19)22-7-6-20(27-22)17-25-13-8-18(9-14-25)10-15-26-12-3-11-24-26/h1-7,11-12,18H,8-10,13-15,17H2
• InChIKey: OZEUBJZGVRUWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31423843
• LogD (pH = 7.4): 1.9506662
• Log P: 3.46317
• 摩尔折射率: 117.6473 cm^3
• 极化性: 41.856342 Å^3
• 极化表面积: 57.99 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.63
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 6