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

• ChemBase编号: 349118
• 分子式: C25H28N4S
• 平均质量: 416.58162
• 单一同位素质量: 416.20346792
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C25H28N4S/c1-19-9-11-22(30-19)18-28-16-13-21(14-17-28)29-24(12-10-20-6-3-2-4-7-20)27-23-8-5-15-26-25(23)29/h2-9,11,15,21H,10,12-14,16-18H2,1H3
• InChIKey: VGKHIWQFFYOPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}-2-(2-phenylethyl)-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): 2.087848
• LogD (pH = 7.4): 3.6222672
• Log P: 5.3449645
• 摩尔折射率: 123.4344 cm^3
• 极化性: 48.005554 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6