3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 559042
• 分子式: C29H26N2O3
• 平均质量: 450.52834
• 单一同位素质量: 450.1943427
• SMILES: c1(C(=O)N2CC(C(=O)c3c4c5c(cc3)CCc5ccc4)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C29H26N2O3/c1-30-17-24(28(33)23-8-2-3-10-25(23)30)29(34)31-15-5-7-20(16-31)27(32)22-14-13-19-12-11-18-6-4-9-21(22)26(18)19/h2-4,6,8-10,13-14,17,20H,5,7,11-12,15-16H2,1H3
• InChIKey: YPWBQFKXJHRSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.30624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5493617
• LogD (pH = 7.4): 4.5493655
• Log P: 4.5493655
• 摩尔折射率: 133.7188 cm^3
• 极化性: 51.248756 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.96
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 3