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

• ChemBase编号: 675393
• 分子式: C21H25FN4
• 平均质量: 352.4484032
• 单一同位素质量: 352.20632504
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)Cc1cccc(c1)F)nccc2
• InChI: InChI=1S/C21H25FN4/c1-2-5-20-24-19-8-4-11-23-21(19)26(20)18-9-12-25(13-10-18)15-16-6-3-7-17(22)14-16/h3-4,6-8,11,14,18H,2,5,9-10,12-13,15H2,1H3
• InChIKey: MNRWZHXHQFUHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(3-fluorobenzyl)-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): 1.0655982
• LogD (pH = 7.4): 2.8372774
• Log P: 3.79512
• 摩尔折射率: 101.6096 cm^3
• 极化性: 39.544537 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: 3.78
• LOG S: -4.61
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3