N-[1-(3-methylphenyl)piperidin-4-yl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 455338
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-16-5-4-6-18(13-16)25-11-9-17(10-12-25)24-21(27)14-26-15-23-20-8-3-2-7-19(20)22(26)28/h2-8,13,15,17H,9-12,14H2,1H3,(H,24,27)
• InChIKey: QCPLMWFNCBYRAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1485195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.987724
• LogD (pH = 7.4): 2.2694073
• Log P: 2.2744823
• 摩尔折射率: 111.5904 cm^3
• 极化性: 40.85025 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4