N-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase编号: 697067
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)CCn1cnc2c(c1=O)cccc2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-27(21-10-7-15-28(18-21)16-13-20-8-3-2-4-9-20)24(30)14-17-29-19-26-23-12-6-5-11-22(23)25(29)31/h2-6,8-9,11-12,19,21H,7,10,13-18H2,1H3
• InChIKey: CYEQUSAJYINJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• 别名: N-methyl-3-(4-oxo-3(4H)-quinazolinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19439611
• LogD (pH = 7.4): 1.525992
• Log P: 2.8011668
• 摩尔折射率: 124.7936 cm^3
• 极化性: 46.76155 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7