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

• ChemBase编号: 418562
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(CC1)OC)C(=O)N1CCCC1
• Canonical SMILES: COC1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c1-25-15-7-12-21(13-8-15)14-16-18(19(24)22-9-4-5-10-22)20-17-6-2-3-11-23(16)17/h2-3,6,11,15H,4-5,7-10,12-14H2,1H3
• InChIKey: LQDPLDFJEVMEAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• IUPAC传统名: 4-methoxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidine
• 别名: 3-[(4-methoxy-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): -1.5538399
• LogD (pH = 7.4): 0.16420634
• Log P: 0.6717736
• 摩尔折射率: 98.8729 cm^3
• 极化性: 37.146145 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3