2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 664185
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H22N4O/c1-15-18(24-12-5-3-9-19(24)22-15)14-23-11-6-7-16(13-23)20(25)17-8-2-4-10-21-17/h2-5,8-10,12,16H,6-7,11,13-14H2,1H3
• InChIKey: FLWUPZVPODXWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.38278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4608489
• LogD (pH = 7.4): 1.4129502
• Log P: 1.9037526
• 摩尔折射率: 98.4642 cm^3
• 极化性: 37.493572 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.78
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4