1-(3-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine

• ChemBase编号: 366184
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(c2c(F)cccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(C1)c1ccccc1F)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H29FN4O/c1-18-8-7-14-30-22(23(27-24(18)30)25(31)29-12-5-2-6-13-29)17-28-15-11-19(16-28)20-9-3-4-10-21(20)26/h3-4,7-10,14,19H,2,5-6,11-13,15-17H2,1H3
• InChIKey: YUAZWQGMDHLMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine
• IUPAC传统名: 1-(3-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carbonyl)piperidine
• 别名: 3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-8-methyl-2-(1-piperidinylcarbonyl)imidazo[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): 1.1374594
• LogD (pH = 7.4): 2.9109213
• Log P: 3.7158537
• 摩尔折射率: 122.3636 cm^3
• 极化性: 45.54188 Å^3
• 极化表面积: 40.85 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: 3.88
• LOG S: -5.1
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4