7-methyl-3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 332944
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H25N3O/c1-14-5-6-15-10-16(19(23)20-18(15)9-14)11-21-12-17(13-21)22-7-3-2-4-8-22/h5-6,9-10,17H,2-4,7-8,11-13H2,1H3,(H,20,23)
• InChIKey: QLHXFSDMYIKXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-[(3-piperidin-1-ylazetidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3578723
• LogD (pH = 7.4): 1.3373699
• Log P: 2.6913424
• 摩尔折射率: 96.0413 cm^3
• 极化性: 36.096664 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.41
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3