1-(3-{[(adamantan-1-yl)amino]methyl}-7-methylquinolin-2-yl)piperidin-4-ol

• ChemBase编号: 333355
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: c1(nc2c(cc1CNC13CC4CC(C1)CC(C3)C4)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2cc(C)ccc2cc1CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H35N3O/c1-17-2-3-21-12-22(25(28-24(21)8-17)29-6-4-23(30)5-7-29)16-27-26-13-18-9-19(14-26)11-20(10-18)15-26/h2-3,8,12,18-20,23,27,30H,4-7,9-11,13-16H2,1H3
• InChIKey: DGLYDFSESFFQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(adamantan-1-yl)amino]methyl}-7-methylquinolin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{3-[(adamantan-1-ylamino)methyl]-7-methylquinolin-2-yl}piperidin-4-ol
• 别名: 1-{3-[(1-adamantylamino)methyl]-7-methyl-2-quinolinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0843958
• LogD (pH = 7.4): 1.9951754
• Log P: 4.314638
• 摩尔折射率: 122.3517 cm^3
• 极化性: 48.579964 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.48
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4