1-[(5-chlorothiophen-2-yl)sulfonyl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 528854
• 分子式: C23H23ClN4O2S2
• 平均质量: 487.03732
• 单一同位素质量: 486.09509568
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(n2c(nc3c2nccc3)CCc2ccccc2)CC1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C23H23ClN4O2S2/c24-20-9-11-22(31-20)32(29,30)27-15-12-18(13-16-27)28-21(10-8-17-5-2-1-3-6-17)26-19-7-4-14-25-23(19)28/h1-7,9,11,14,18H,8,10,12-13,15-16H2
• InChIKey: CXIPUFBUUHTXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)sulfonyl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(5-chlorothiophen-2-ylsulfonyl)-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(5-chloro-2-thienyl)sulfonyl]-4-piperidinyl}-2-(2-phenylethyl)-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): 4.613679
• LogD (pH = 7.4): 4.614674
• Log P: 4.614687
• 摩尔折射率: 125.1272 cm^3
• 极化性: 50.190586 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.81
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5