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

• ChemBase编号: 411689
• 分子式: C27H30N2O2S
• 平均质量: 446.6043
• 单一同位素质量: 446.20279921
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2cc(SC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C27H30N2O2S/c1-31-23-9-6-8-22(18-23)25-11-3-4-12-26(25)28-27(30)21-13-15-29(16-14-21)19-20-7-5-10-24(17-20)32-2/h3-12,17-18,21H,13-16,19H2,1-2H3,(H,28,30)
• InChIKey: ZBHRWMMASQMENU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7261493
• LogD (pH = 7.4): 4.488208
• Log P: 5.5398264
• 摩尔折射率: 135.6182 cm^3
• 极化性: 53.229595 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.71
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5