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

• ChemBase编号: 856456
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)Cc2sccc2)CC1)C1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1)Cc1cccs1
• InChI: InChI=1S/C21H24N4OS/c26-19(14-17-6-3-13-27-17)24-11-8-16(9-12-24)25-20(15-4-1-5-15)23-18-7-2-10-22-21(18)25/h2-3,6-7,10,13,15-16H,1,4-5,8-9,11-12,14H2
• InChIKey: PGCLLIOVKHBTDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9805956
• LogD (pH = 7.4): 2.9813118
• Log P: 2.9813209
• 摩尔折射率: 105.4359 cm^3
• 极化性: 41.2616 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -5.49