3-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 685579
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C24H33N3O3/c1-29-22-6-2-4-19-8-9-20(26-24(19)22)17-27-13-11-18(12-14-27)7-10-23(28)25-16-21-5-3-15-30-21/h2,4,6,8-9,18,21H,3,5,7,10-17H2,1H3,(H,25,28)
• InChIKey: OQHYXONBRDCHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(8-methoxy-2-quinolinyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.677365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.083923616
• LogD (pH = 7.4): 1.8464817
• Log P: 2.5377011
• 摩尔折射率: 116.9946 cm^3
• 极化性: 47.220623 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.73
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7