1-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase编号: 366019
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c(C)nc2n1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-21(25-13-6-5-11-20(25)23-16)22(27)24-12-7-10-18(15-24)19(26)14-17-8-3-2-4-9-17/h2-6,8-9,11,13,18H,7,10,12,14-15H2,1H3
• InChIKey: IDAXOBJGPDRNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-2-phenylethanone
• 别名: 1-{1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395791
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4356942
• LogD (pH = 7.4): 2.5009928
• Log P: 2.5018966
• 摩尔折射率: 105.7781 cm^3
• 极化性: 39.717903 Å^3
• 极化表面积: 54.68 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4