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

• ChemBase编号: 394135
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C25H28N4O2S/c1-31-23-8-4-6-21(14-23)20-5-3-7-22(13-20)28-24(30)19-9-11-29(12-10-19)17-18-15-26-25(32-2)27-16-18/h3-8,13-16,19H,9-12,17H2,1-2H3,(H,28,30)
• InChIKey: ZZYYEALDKMYZNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.885352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4854677
• LogD (pH = 7.4): 4.0360613
• Log P: 4.295102
• 摩尔折射率: 132.2285 cm^3
• 极化性: 51.416584 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: 3.59
• LOG S: -5.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5