3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 513701
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-15-5-6-18-16(11-15)12-17(19(24)22-18)13-23-9-3-7-21(14-23,20(25)26)8-4-10-27-2/h5-6,11-12H,3-4,7-10,13-14H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: OZHOMDJCJBORSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3497255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08204059
• LogD (pH = 7.4): 0.08107254
• Log P: 0.08368001
• 摩尔折射率: 106.7898 cm^3
• 极化性: 40.179462 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7