N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 332692
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)cn2c(ncc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)ccn2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H27FN4O/c1-26(23(29)20-8-9-22-25-11-14-28(22)17-20)15-18-5-4-12-27(16-18)13-10-19-6-2-3-7-21(19)24/h2-3,6-9,11,14,17-18H,4-5,10,12-13,15-16H2,1H3
• InChIKey: BBYISSSMFQDDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8277952
• LogD (pH = 7.4): 1.4794732
• Log P: 2.7423418
• 摩尔折射率: 114.5625 cm^3
• 极化性: 42.66274 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.17
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6