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

• ChemBase编号: 524690
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C26H33N5O/c1-29-17-6-5-11-23(29)26(32)30-18-14-21(15-19-30)31-24(13-12-20-8-3-2-4-9-20)28-22-10-7-16-27-25(22)31/h2-4,7-10,16,21,23H,5-6,11-15,17-19H2,1H3
• InChIKey: KFGIZQGJFRIANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidine-2-carbonyl)-4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(1-methylpiperidine-2-carbonyl)-4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[(1-methyl-2-piperidinyl)carbonyl]-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): 0.806568
• LogD (pH = 7.4): 2.567675
• Log P: 3.2424643
• 摩尔折射率: 126.4631 cm^3
• 极化性: 49.60107 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5