N-benzyl-N-methyl-3-[(3-propoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 515487
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(OCCC)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCCOC1CCCN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-3-16-31-21-12-9-14-28(18-21)19-22-24(26-23-13-7-8-15-29(22)23)25(30)27(2)17-20-10-5-4-6-11-20/h4-8,10-11,13,15,21H,3,9,12,14,16-19H2,1-2H3
• InChIKey: GYLHHQNXFHSQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[(3-propoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-[(3-propoxypiperidin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-[(3-propoxy-1-piperidinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2411015
• LogD (pH = 7.4): 2.9154305
• Log P: 3.3271825
• 摩尔折射率: 124.9963 cm^3
• 极化性: 47.46521 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6