4-(3-methylphenoxy)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine

• ChemBase编号: 427060
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(Oc2cc(ccc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C25H30N4O2/c1-19-7-6-8-21(17-19)31-20-10-15-27(16-11-20)18-22-24(25(30)28-12-4-5-13-28)26-23-9-2-3-14-29(22)23/h2-3,6-9,14,17,20H,4-5,10-13,15-16,18H2,1H3
• InChIKey: GUOYDZAWLINBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• 别名: 3-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}-2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94543487
• LogD (pH = 7.4): 2.5563455
• Log P: 2.8762202
• 摩尔折射率: 123.4228 cm^3
• 极化性: 46.644596 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.43
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5