1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 861580
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(ncc(CN2CCC(C#N)(CC2)c2ccccc2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)(C#N)c1ccccc1
• InChI: InChI=1S/C18H20N4S/c1-23-17-20-11-15(12-21-17)13-22-9-7-18(14-19,8-10-22)16-5-3-2-4-6-16/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: PXCGGDQXFAVQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-{[2-(methylthio)pyrimidin-5-yl]methyl}-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7880569
• LogD (pH = 7.4): 3.0190554
• Log P: 3.119013
• 摩尔折射率: 95.9271 cm^3
• 极化性: 36.58107 Å^3
• 极化表面积: 52.81 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.29
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4