6-methoxy-3-[4-(morpholin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 519842
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-26-15-2-3-18-16(12-15)19(24)17(13-21-18)20(25)23-6-4-14(5-7-23)22-8-10-27-11-9-22/h2-3,12-14H,4-11H2,1H3,(H,21,24)
• InChIKey: ZDNXARGAYQJJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[4-(morpholin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methoxy-3-[4-(morpholin-4-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 6-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.8217077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44917205
• LogD (pH = 7.4): 0.5985599
• Log P: 0.57063496
• 摩尔折射率: 103.6974 cm^3
• 极化性: 38.99427 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 3