4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 730057
• 分子式: C25H21N5OS
• 平均质量: 439.53214
• 单一同位素质量: 439.14668132
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2scnc2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1cncs1)N1CCC(CC1)n1c2ncccc2nc1c1cccc2c1cccc2
• InChI: InChI=1S/C25H21N5OS/c31-25(22-15-26-16-32-22)29-13-10-18(11-14-29)30-23(28-21-9-4-12-27-24(21)30)20-8-3-6-17-5-1-2-7-19(17)20/h1-9,12,15-16,18H,10-11,13-14H2
• InChIKey: IUAMGOHNHYHGJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(naphthalen-1-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[2-(naphthalen-1-yl)imidazo[4,5-b]pyridin-3-yl]-1-(1,3-thiazole-5-carbonyl)piperidine
• 别名: 2-(1-naphthyl)-3-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5462325
• LogD (pH = 7.4): 3.5463226
• Log P: 3.5463238
• 摩尔折射率: 134.598 cm^3
• 极化性: 49.57685 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3