1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 595201
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C28H34N4O3/c1-34-22-10-8-20(9-11-22)28(14-2-3-15-28)27(33)31-17-12-21(13-18-31)32-25-23(6-4-16-29-25)30-26(32)24-7-5-19-35-24/h4,6,8-11,16,21,24H,2-3,5,7,12-15,17-19H2,1H3
• InChIKey: MINVEOUAKSWSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-2-(tetrahydro-2-furanyl)-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): 3.6544
• LogD (pH = 7.4): 3.654447
• Log P: 3.6544476
• 摩尔折射率: 133.224 cm^3
• 极化性: 52.534058 Å^3
• 极化表面积: 69.48 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: 2.22
• LOG S: -4.86
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4