[(1-cyclopentylpiperidin-4-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 564532
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: c1(nc2n(c1CNCC1CCN(CC1)C1CCCC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1CCN(CC1)C1CCCC1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C26H39N5O/c1-20-8-7-15-31-23(24(28-25(20)31)26(32)30-13-5-2-6-14-30)19-27-18-21-11-16-29(17-12-21)22-9-3-4-10-22/h7-8,15,21-22,27H,2-6,9-14,16-19H2,1H3
• InChIKey: OAKYUUKFIOYFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.230785
• LogD (pH = 7.4): -0.97859734
• Log P: 3.1276383
• 摩尔折射率: 131.4272 cm^3
• 极化性: 50.065113 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.7
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6