(3R)-1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-3-methylpiperazine

• ChemBase编号: 490035
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(C(=O)N2C[C@H](NCC2)C)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O/c1-13-10-23(9-8-21-13)19(25)15-4-7-18-22-17(12-24(18)11-15)14-2-5-16(20)6-3-14/h2-7,11-13,21H,8-10H2,1H3/t13-/m1/s1
• InChIKey: LXRTUMLJXVJHFW-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-3-methylpiperazine
• IUPAC传统名: (3R)-1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-3-methylpiperazine
• 别名: 2-(4-fluorophenyl)-6-{[(3R)-3-methylpiperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42469373
• LogD (pH = 7.4): 1.4865099
• Log P: 2.1139662
• 摩尔折射率: 94.963 cm^3
• 极化性: 36.72051 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.76
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2