N-[4-(3-methylphenyl)phenyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 714253
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: N1(C(=O)CSc2ccncc2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C26H27N3O2S/c1-19-3-2-4-22(17-19)20-5-7-23(8-6-20)28-26(31)21-11-15-29(16-12-21)25(30)18-32-24-9-13-27-14-10-24/h2-10,13-14,17,21H,11-12,15-16,18H2,1H3,(H,28,31)
• InChIKey: UQAQVOSYRVCXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[(4-pyridinylthio)acetyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7569704
• LogD (pH = 7.4): 3.8574197
• Log P: 3.8589087
• 摩尔折射率: 131.3444 cm^3
• 极化性: 51.212097 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6