3-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-3-yl)propanamide

• ChemBase编号: 485143
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C20H26N4O/c1-13-17-10-15-5-2-6-16(15)11-18(17)23-20(22-13)24-9-3-4-14(12-24)7-8-19(21)25/h10-11,14H,2-9,12H2,1H3,(H2,21,25)
• InChIKey: ODEYSJVJBORHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidin-3-yl)propanamide
• 别名: 3-[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.03568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1588197
• LogD (pH = 7.4): 3.3256247
• Log P: 3.3282402
• 摩尔折射率: 99.951 cm^3
• 极化性: 38.803436 Å^3
• 极化表面积: 72.11 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: 2.86
• LOG S: -4.11
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4