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

• ChemBase编号: 437666
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(Cc2cscc2)CC1
• Canonical SMILES: c1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)Cc1cscc1)nccc2
• InChI: InChI=1S/C24H26N4S/c1-2-5-19(6-3-1)8-9-23-26-22-7-4-13-25-24(22)28(23)21-10-14-27(15-11-21)17-20-12-16-29-18-20/h1-7,12-13,16,18,21H,8-11,14-15,17H2
• InChIKey: WVDCNXJNFULASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 2-(2-phenylethyl)-3-[1-(3-thienylmethyl)-4-piperidinyl]-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): 1.5559537
• LogD (pH = 7.4): 3.2681887
• Log P: 4.566664
• 摩尔折射率: 118.594 cm^3
• 极化性: 46.240025 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6