4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-8-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 395087
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N2CCC(c3ncc[nH]3)CC2)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O3/c1-26-15-4-2-3-13-14(11-16(24)22-17(13)15)19(25)23-9-5-12(6-10-23)18-20-7-8-21-18/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: JHJRHLCRDTVUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-8-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-8-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-8-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.128238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27185735
• LogD (pH = 7.4): 0.45114523
• Log P: 0.4963985
• 摩尔折射率: 97.6963 cm^3
• 极化性: 36.799484 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.23
• LOG S: -3.29
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3