N-[2-(3-methoxyphenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 582001
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C25H28N4O2S/c1-31-21-7-5-6-20(14-21)22-8-3-4-9-23(22)28-24(30)19-10-12-29(13-11-19)17-18-15-26-25(32-2)27-16-18/h3-9,14-16,19H,10-13,17H2,1-2H3,(H,28,30)
• InChIKey: LFUMBFVMRMRAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4918914
• LogD (pH = 7.4): 4.0390387
• Log P: 4.295102
• 摩尔折射率: 132.2285 cm^3
• 极化性: 51.418983 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5