1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 740283
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(ncc(CN2CC(C#N)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: N#CC1CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N4O/c1-23-17-6-4-16(5-7-17)18-20-10-15(11-21-18)13-22-8-2-3-14(9-19)12-22/h4-7,10-11,14H,2-3,8,12-13H2,1H3
• InChIKey: WBXSUAMPXUFKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6159675
• LogD (pH = 7.4): 2.3003588
• Log P: 2.322151
• 摩尔折射率: 100.3465 cm^3
• 极化性: 34.86155 Å^3
• 极化表面积: 62.04 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: 0
• Log P: 1.94
• LOG S: -2.36
• 极化表面积: 62.04 Å^2
• 可自由旋转的化学键: 4