(1-{3-[(cycloheptylamino)methyl]-7-methoxyquinolin-2-yl}piperidin-3-yl)methanol

• ChemBase编号: 505288
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(nc2c(cc1CNC1CCCCCC1)ccc(c2)OC)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc2cc(OC)ccc2cc1CNC1CCCCCC1
• InChI: InChI=1S/C24H35N3O2/c1-29-22-11-10-19-13-20(15-25-21-8-4-2-3-5-9-21)24(26-23(19)14-22)27-12-6-7-18(16-27)17-28/h10-11,13-14,18,21,25,28H,2-9,12,15-17H2,1H3
• InChIKey: OAGOTOJYTQJOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[(cycloheptylamino)methyl]-7-methoxyquinolin-2-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{3-[(cycloheptylamino)methyl]-7-methoxyquinolin-2-yl}piperidin-3-yl)methanol
• 别名: (1-{3-[(cycloheptylamino)methyl]-7-methoxy-2-quinolinyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.430692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0818115
• LogD (pH = 7.4): 2.091122
• Log P: 4.2981358
• 摩尔折射率: 118.4913 cm^3
• 极化性: 47.08814 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.11
• LOG S: -4.63
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5