3-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 775499
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H28FN3O2/c23-19-3-5-21-18(15-19)2-4-20(24-21)16-25-9-7-17(8-10-25)1-6-22(27)26-11-13-28-14-12-26/h2-5,15,17H,1,6-14,16H2
• InChIKey: KSCYSMLQICBHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 6-fluoro-2-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14353147
• LogD (pH = 7.4): 1.628898
• Log P: 2.424661
• 摩尔折射率: 106.4643 cm^3
• 极化性: 42.496143 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.42
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5