N-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)acetamide

• ChemBase编号: 864833
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H24N4O/c1-12-17-10-14-4-3-5-15(14)11-18(17)22-19(20-12)23-8-6-16(7-9-23)21-13(2)24/h10-11,16H,3-9H2,1-2H3,(H,21,24)
• InChIKey: MUYSCOHDVDVBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-4-yl)acetamide
• 别名: N-[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.455407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2110145
• LogD (pH = 7.4): 2.378347
• Log P: 2.3809726
• 摩尔折射率: 95.4734 cm^3
• 极化性: 36.95934 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2