N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 417139
• 分子式: C24H27F3N4O
• 平均质量: 444.4925896
• 单一同位素质量: 444.21369616
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O/c1-29(23(32)21-17-31-11-3-2-7-22(31)28-21)16-19-9-13-30(14-10-19)12-8-18-5-4-6-20(15-18)24(25,26)27/h2-7,11,15,17,19H,8-10,12-14,16H2,1H3
• InChIKey: DEBMLCYOQHLGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64347285
• LogD (pH = 7.4): 2.264934
• Log P: 3.8217819
• 摩尔折射率: 120.0466 cm^3
• 极化性: 44.00026 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.38
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6