1-[(4-chlorophenyl)methyl]-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 428209
• 分子式: C20H20ClFN4O
• 平均质量: 386.8504032
• 单一同位素质量: 386.13096718
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C20H20ClFN4O/c1-14-2-7-17-23-18(19(22)26(17)12-14)20(27)25-10-8-24(9-11-25)13-15-3-5-16(21)6-4-15/h2-7,12H,8-11,13H2,1H3
• InChIKey: QBWMZQMGHMSFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-3-fluoro-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6891453
• LogD (pH = 7.4): 3.1531994
• Log P: 3.163917
• 摩尔折射率: 105.1158 cm^3
• 极化性: 39.041954 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.37
• LOG S: -4.04
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3