1-{3-[(4-fluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase编号: 564131
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)F)N1CC(O)CCC1
• Canonical SMILES: FC1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C21H28FN3O/c1-15-4-5-20-16(11-15)12-17(13-24-9-6-18(22)7-10-24)21(23-20)25-8-2-3-19(26)14-25/h4-5,11-12,18-19,26H,2-3,6-10,13-14H2,1H3
• InChIKey: KMOZYEBJPVWHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(4-fluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4-fluoro-1-piperidinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6332108
• LogD (pH = 7.4): 2.416178
• Log P: 3.2728338
• 摩尔折射率: 103.841 cm^3
• 极化性: 40.459785 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.49
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3