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

• ChemBase编号: 393200
• 分子式: C25H28N4OS
• 平均质量: 432.58102
• 单一同位素质量: 432.19838254
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4OS/c1-18-4-3-5-22(14-18)20-6-8-23(9-7-20)28-24(30)21-10-12-29(13-11-21)17-19-15-26-25(31-2)27-16-19/h3-9,14-16,21H,10-13,17H2,1-2H3,(H,28,30)
• InChIKey: AJPZGOMKEAIFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1541803
• LogD (pH = 7.4): 4.706044
• Log P: 4.9661946
• 摩尔折射率: 130.8065 cm^3
• 极化性: 50.687088 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5