4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 436836
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2cscc2)CC1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nc2c(n1C1CCN(CC1)Cc1cscc1)nccc2
• InChI: InChI=1S/C20H24N4OS/c1-3-17-19(21-8-1)24(20(22-17)18-4-2-11-25-18)16-5-9-23(10-6-16)13-15-7-12-26-14-15/h1,3,7-8,12,14,16,18H,2,4-6,9-11,13H2
• InChIKey: JVEZPCXBWOEGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 2-(tetrahydro-2-furanyl)-3-[1-(3-thienylmethyl)-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): -0.26462066
• LogD (pH = 7.4): 1.4523845
• Log P: 2.7313879
• 摩尔折射率: 103.0108 cm^3
• 极化性: 40.423817 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.76
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4