3-(3-fluoro-4-phenylbenzoyl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 430334
• 分子式: C27H24FN3O2
• 平均质量: 441.4967632
• 单一同位素质量: 441.18525524
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C27H24FN3O2/c1-18-11-13-30-17-24(29-25(30)14-18)27(33)31-12-5-8-21(16-31)26(32)20-9-10-22(23(28)15-20)19-6-3-2-4-7-19/h2-4,6-7,9-11,13-15,17,21H,5,8,12,16H2,1H3
• InChIKey: XDBNSXUNNFHYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-phenylbenzoyl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-phenylbenzoyl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: (2-fluoro-4-biphenylyl){1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.217464
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7251987
• LogD (pH = 7.4): 4.729937
• Log P: 4.729998
• 摩尔折射率: 126.875 cm^3
• 极化性: 48.456535 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.88
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4