1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 763976
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(Cc2c3c(nccc3)c(cc2)C)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1ccc(c2c1cccn2)C)N1CCCCC1
• InChI: InChI=1S/C22H30N4O/c1-17-7-8-18(19-6-5-11-24-20(17)19)16-25-14-9-22(10-15-25,21(23)27)26-12-3-2-4-13-26/h5-8,11H,2-4,9-10,12-16H2,1H3,(H2,23,27)
• InChIKey: VDDBDHQENMPDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(8-methylquinolin-5-yl)methyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 16.150276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.339293
• LogD (pH = 7.4): 0.27269822
• Log P: 2.3620787
• 摩尔折射率: 109.1029 cm^3
• 极化性: 43.647705 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4