1-methyl-3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 608583
• 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)c3ccc(cc3)c3ccccc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H26N2O3/c1-30-19-25(28(33)24-11-5-6-12-26(24)30)29(34)31-17-7-10-23(18-31)27(32)22-15-13-21(14-16-22)20-8-3-2-4-9-20/h2-6,8-9,11-16,19,23H,7,10,17-18H2,1H3
• InChIKey: ZXOFAOZBSVCULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]quinolin-4-one
• 别名: 3-{[3-(4-biphenylylcarbonyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.382925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6439934
• LogD (pH = 7.4): 4.643997
• Log P: 4.6439977
• 摩尔折射率: 134.1246 cm^3
• 极化性: 51.905655 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.22
• LOG S: -6.35
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 4