N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 732206
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)C1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)24-12-9-16(10-13-24)21(25)23(3)14-17-7-8-19(26-4)20-18(17)6-5-11-22-20/h5-8,11,15-16H,9-10,12-14H2,1-4H3
• InChIKey: PVIBIEFRIOPACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-isopropyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9342019
• LogD (pH = 7.4): 0.47513905
• Log P: 2.401529
• 摩尔折射率: 104.1501 cm^3
• 极化性: 41.747963 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5