1-(2-fluorophenyl)-4-({3-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine

• ChemBase编号: 590433
• 分子式: C31H34FN5O2
• 平均质量: 527.6323632
• 单一同位素质量: 527.26965357
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C31H34FN5O2/c32-27-10-1-2-11-29(27)35-17-15-34(16-18-35)20-24-7-5-9-26(19-24)39-23-25-8-6-14-37(21-25)31(38)28-22-36-13-4-3-12-30(36)33-28/h1-5,7,9-13,19,22,25H,6,8,14-18,20-21,23H2
• InChIKey: XWLXSSWINBHTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-({3-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-({3-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methoxy]phenyl}methyl)piperazine
• 别名: 2-({3-[(3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7272081
• LogD (pH = 7.4): 4.212992
• Log P: 4.4200993
• 摩尔折射率: 152.4473 cm^3
• 极化性: 57.108997 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.2
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7