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

• ChemBase编号: 530514
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(=O)n(CC(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cccn1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)Cn1cccnc1=O)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O3/c1-24-13-8-19(9-14-24)16-25(15-10-18-4-6-20(29-2)7-5-18)21(27)17-26-12-3-11-23-22(26)28/h3-7,11-12,19H,8-10,13-17H2,1-2H3
• InChIKey: QADFLXDLVOGFKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.231709
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1382928
• LogD (pH = 7.4): -0.523745
• Log P: 1.0385324
• 摩尔折射率: 113.7756 cm^3
• 极化性: 43.4431 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.32
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8