1-[8-methyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidine

• ChemBase编号: 726658
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C19H26N4O/c1-15-8-7-13-23-16(14-21-9-5-6-10-21)17(20-18(15)23)19(24)22-11-3-2-4-12-22/h7-8,13H,2-6,9-12,14H2,1H3
• InChIKey: LIAWOKNTHAQVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[8-methyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidine
• IUPAC传统名: 1-[8-methyl-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]piperidine
• 别名: 8-methyl-2-(piperidin-1-ylcarbonyl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3284336
• LogD (pH = 7.4): 1.4274204
• Log P: 2.0743752
• 摩尔折射率: 97.5806 cm^3
• 极化性: 36.371002 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3