1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylphenoxy)piperidine

• ChemBase编号: 403582
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-15-7-10-24-14-18(22-20(24)13-15)21(25)23-11-8-17(9-12-23)26-19-6-4-3-5-16(19)2/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3
• InChIKey: BCDOHXYCMMWACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylphenoxy)piperidine
• IUPAC传统名: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylphenoxy)piperidine
• 别名: 7-methyl-2-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

Provided by Chembridge

• Log P: 3.09
• LOG S: -4.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 102.5028 cm^3
• 极化性: 38.4059 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.117646
• LogD (pH = 7.4): 3.1223855
• Log P: 3.122446