1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 480384
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C19H26N4O/c1-14(24)22-11-8-16(9-12-22)23-18(13-15-5-2-3-6-15)21-17-7-4-10-20-19(17)23/h4,7,10,15-16H,2-3,5-6,8-9,11-13H2,1H3
• InChIKey: SCQUENXVXKCEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-(1-acetyl-4-piperidinyl)-2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.86633
• LogD (pH = 7.4): 1.8672581
• Log P: 1.8672699
• 摩尔折射率: 93.0002 cm^3
• 极化性: 36.700638 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.48
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3