4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1-methylpiperidine-2-carbonyl)piperidine

• ChemBase编号: 378039
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)C1CCCCN1C)nccc2
• InChI: InChI=1S/C27H35N5O2/c1-30-16-4-3-10-24(30)27(33)31-17-13-21(14-18-31)32-25(29-23-9-6-15-28-26(23)32)12-11-20-7-5-8-22(19-20)34-2/h5-9,15,19,21,24H,3-4,10-14,16-18H2,1-2H3
• InChIKey: MNLVRWBDLWJUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1-methylpiperidine-2-carbonyl)piperidine
• IUPAC传统名: 4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}-1-(1-methylpiperidine-2-carbonyl)piperidine
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-3-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6488975
• LogD (pH = 7.4): 2.410004
• Log P: 3.084793
• 摩尔折射率: 132.9263 cm^3
• 极化性: 52.107887 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.0
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5