1-[(2,4-difluorophenyl)methyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 374170
• 分子式: C21H24F2N4
• 平均质量: 370.4388664
• 单一同位素质量: 370.19690323
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)Cc1ccc(cc1F)F)nccc2
• InChI: InChI=1S/C21H24F2N4/c1-2-4-20-25-19-5-3-10-24-21(19)27(20)17-8-11-26(12-9-17)14-15-6-7-16(22)13-18(15)23/h3,5-7,10,13,17H,2,4,8-9,11-12,14H2,1H3
• InChIKey: DIIRBDQVJFMCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(2,4-difluorobenzyl)-4-piperidinyl]-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8978914
• LogD (pH = 7.4): 3.555227
• Log P: 3.937822
• 摩尔折射率: 101.826 cm^3
• 极化性: 39.200756 Å^3
• 极化表面积: 33.95 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: 3.93
• LOG S: -4.82
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3