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

• ChemBase编号: 397612
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C25H28N4O2S/c1-31-21-11-9-19(10-12-21)22-7-3-4-8-23(22)28-24(30)20-6-5-13-29(17-20)16-18-14-26-25(32-2)27-15-18/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3,(H,28,30)
• InChIKey: ZUHDYWSQTJMHTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3484633
• LogD (pH = 7.4): 4.028418
• Log P: 4.4510093
• 摩尔折射率: 132.0745 cm^3
• 极化性: 51.41615 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: 3.37
• LOG S: -5.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5