3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 399298
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H22N4O3/c1-27-15-4-5-18-16(9-15)19(25)17(10-22-18)20(26)24-7-2-3-14(12-24)11-23-8-6-21-13-23/h4-6,8-10,13-14H,2-3,7,11-12H2,1H3,(H,22,25)
• InChIKey: MYTWLQRVZNBPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-6-methoxy-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.823398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9023893
• LogD (pH = 7.4): 1.2267603
• Log P: 1.2301881
• 摩尔折射率: 103.2635 cm^3
• 极化性: 38.38293 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4