N-[(4-methoxyphenyl)methyl]-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 860437
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC(C(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-15(2)23-16(3)24-20(14)25-11-9-18(10-12-25)21(26)22-13-17-5-7-19(27-4)8-6-17/h5-8,18H,9-13H2,1-4H3,(H,22,26)
• InChIKey: LVHKVNOSWIKDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-(trimethylpyrimidin-4-yl)piperidine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-1-(2,5,6-trimethylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.275377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8362777
• LogD (pH = 7.4): 3.0216944
• Log P: 3.115469
• 摩尔折射率: 107.8981 cm^3
• 极化性: 40.447113 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5