1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 618566
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC=C(CC1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(=CC1)c1ccccc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C26H30N4O/c1-20-9-8-16-30-23(24(27-25(20)30)26(31)29-14-6-3-7-15-29)19-28-17-12-22(13-18-28)21-10-4-2-5-11-21/h2,4-5,8-12,16H,3,6-7,13-15,17-19H2,1H3
• InChIKey: KKGYPHIBAPXYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 8-methyl-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-2-(1-piperidinylcarbonyl)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): 1.816255
• LogD (pH = 7.4): 3.4626565
• Log P: 3.828828
• 摩尔折射率: 127.5212 cm^3
• 极化性: 47.65565 Å^3
• 极化表面积: 40.85 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: 4.04
• LOG S: -5.33
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4