6-methoxy-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 721571
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(C(=O)N2CCN(CC2)c2cnccc2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-27-15-4-5-18-16(11-15)17(12-19(25)22-18)20(26)24-9-7-23(8-10-24)14-3-2-6-21-13-14/h2-6,11,13,17H,7-10,12H2,1H3,(H,22,25)
• InChIKey: JOPIOGKVFGAEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[4-(pyridin-3-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4548932
• LogD (pH = 7.4): 0.7369517
• Log P: 0.742669
• 摩尔折射率: 102.8963 cm^3
• 极化性: 38.374687 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3