N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 714543
• 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(CC2CN(CCc3c(OC)cccc3)CCC2)C)cccn1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C22H30N4O3/c1-24(21(27)17-26-13-6-11-23-22(26)28)15-18-7-5-12-25(16-18)14-10-19-8-3-4-9-20(19)29-2/h3-4,6,8-9,11,13,18H,5,7,10,12,14-17H2,1-2H3
• InChIKey: GNSWVDMEMMCCJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.268055
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0908883
• LogD (pH = 7.4): -0.47156635
• Log P: 1.0800891
• 摩尔折射率: 113.6768 cm^3
• 极化性: 43.36857 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: 1.14
• LOG S: -3.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8