N-(4-fluorophenyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine

• ChemBase编号: 395643
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H21FN4O/c1-14-4-2-6-19-23-18(13-25(14)19)20(26)24-11-3-5-17(12-24)22-16-9-7-15(21)8-10-16/h2,4,6-10,13,17,22H,3,5,11-12H2,1H3
• InChIKey: MBHOLUJXTDPRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine
• IUPAC传统名: N-(4-fluorophenyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-amine
• 别名: N-(4-fluorophenyl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4619074
• LogD (pH = 7.4): 2.5248632
• Log P: 2.525719
• 摩尔折射率: 101.2963 cm^3
• 极化性: 36.772423 Å^3
• 极化表面积: 49.64 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: 1
• Log P: 3.36
• LOG S: -5.78
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3