N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 384296
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(=O)n(CC(=O)NCC(N2CCC(CC2)C)c2c(C)cccc2)cccn1
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C21H28N4O2/c1-16-8-12-24(13-9-16)19(18-7-4-3-6-17(18)2)14-23-20(26)15-25-11-5-10-22-21(25)27/h3-7,10-11,16,19H,8-9,12-15H2,1-2H3,(H,23,26)
• InChIKey: VRANXKQYZLPJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.520261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.188831
• LogD (pH = 7.4): 0.47054398
• Log P: 1.9256777
• 摩尔折射率: 106.8127 cm^3
• 极化性: 40.842762 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6