1-(4-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 327583
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(C)C)CCC(N(Cc2c3c(nccc3)c(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)21(25)24-12-9-17(10-13-24)23(3)14-16-7-8-19(26-4)20-18(16)6-5-11-22-20/h5-8,11,15,17H,9-10,12-14H2,1-4H3
• InChIKey: CRGRBYOTDGDSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: 1-isobutyryl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0218498
• LogD (pH = 7.4): 0.06730463
• Log P: 2.4118485
• 摩尔折射率: 103.9089 cm^3
• 极化性: 41.748016 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: 2.48
• LOG S: -3.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5