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

• ChemBase编号: 567786
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2oc(cc2)c2ccc(cc2)OC)CC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C27H28N4O4/c1-33-20-8-6-18(7-9-20)22-10-11-24(35-22)27(32)30-15-12-19(13-16-30)31-25-21(4-2-14-28-25)29-26(31)23-5-3-17-34-23/h2,4,6-11,14,19,23H,3,5,12-13,15-17H2,1H3
• InChIKey: INNMTPVAFXVLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-{1-[5-(4-methoxyphenyl)-2-furoyl]-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): 2.7772963
• LogD (pH = 7.4): 2.7773428
• Log P: 2.7773435
• 摩尔折射率: 130.1019 cm^3
• 极化性: 51.66121 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 2.14
• LOG S: -6.01
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4