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

• ChemBase编号: 578185
• 分子式: C25H28N4OS
• 平均质量: 432.58102
• 单一同位素质量: 432.19838254
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N4OS/c1-18-6-3-7-20(12-18)21-8-4-10-23(13-21)28-24(30)22-9-5-11-29(17-22)16-19-14-26-25(31-2)27-15-19/h3-4,6-8,10,12-15,22H,5,9,11,16-17H2,1-2H3,(H,28,30)
• InChIKey: IETIYFSHLXOXFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1158175
• LogD (pH = 7.4): 4.7593336
• Log P: 5.1221023
• 摩尔折射率: 130.6525 cm^3
• 极化性: 50.68822 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5