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

• ChemBase编号: 844369
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-6-7-16-12-18(20(25)22-19(16)11-15)14-23-8-4-5-17(13-23)21(26)24-9-2-3-10-24/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,22,25)
• InChIKey: LPICUNRDVQPLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88818234
• LogD (pH = 7.4): 0.7814005
• Log P: 2.2093146
• 摩尔折射率: 105.5635 cm^3
• 极化性: 39.44879 Å^3
• 极化表面积: 52.65 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: 2.71
• LOG S: -4.09
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3