[(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxyquinolin-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 341149
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: n1c2c(OC)cccc2ccc1CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H36N4O/c1-33-27-10-4-7-24-11-12-25(30-28(24)27)21-31(20-23-6-5-15-29-18-23)19-22-13-16-32(17-14-22)26-8-2-3-9-26/h4-7,10-12,15,18,22,26H,2-3,8-9,13-14,16-17,19-21H2,1H3
• InChIKey: LHQCFEQNQLCRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxyquinolin-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxyquinolin-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(8-methoxy-2-quinolinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1767527
• LogD (pH = 7.4): 1.2267345
• Log P: 4.3450074
• 摩尔折射率: 133.601 cm^3
• 极化性: 53.77227 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 4.32
• LOG S: -3.21
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7