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

• ChemBase编号: 423980
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C20H25N3O/c1-13-10-20(23-8-6-17(7-9-23)21-14(2)24)22-19-12-16-5-3-4-15(16)11-18(13)19/h10-12,17H,3-9H2,1-2H3,(H,21,24)
• InChIKey: HZZRMVROBKXDKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.731585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0138686
• LogD (pH = 7.4): 3.2333663
• Log P: 3.3845332
• 摩尔折射率: 97.4694 cm^3
• 极化性: 37.866993 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.16
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2