N-[4-(3-methylphenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 555597
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)cc(ncn1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)c1ncnc(c1)C
• InChI: InChI=1S/C24H26N4O/c1-17-4-3-5-21(14-17)19-6-8-22(9-7-19)27-24(29)20-10-12-28(13-11-20)23-15-18(2)25-16-26-23/h3-9,14-16,20H,10-13H2,1-2H3,(H,27,29)
• InChIKey: KDWKHYCWHUQFGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9696193
• LogD (pH = 7.4): 4.5360236
• Log P: 4.5516663
• 摩尔折射率: 118.8925 cm^3
• 极化性: 45.29447 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4