1-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

• ChemBase编号: 762481
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(cn2c1cccc2)CN1C(=O)CCC(C1)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C20H27N3O/c1-16(2)7-6-10-20(3)11-9-19(24)23(15-20)14-17-13-22-12-5-4-8-18(22)21-17/h4-5,7-8,12-13H,6,9-11,14-15H2,1-3H3
• InChIKey: WQQNHAWZCZMFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• IUPAC传统名: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one
• 别名: 1-(imidazo[1,2-a]pyridin-2-ylmethyl)-5-methyl-5-(4-methylpent-3-en-1-yl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5511482
• LogD (pH = 7.4): 3.0696359
• Log P: 3.083572
• 摩尔折射率: 98.3967 cm^3
• 极化性: 37.467907 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.87
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5