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

• ChemBase编号: 768154
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)c2oc(cc2)COC)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(Cc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C26H28N4O4/c1-32-17-21-8-9-23(34-21)26(31)29-13-10-19(11-14-29)30-24(28-22-7-4-12-27-25(22)30)16-18-5-3-6-20(15-18)33-2/h3-9,12,15,19H,10-11,13-14,16-17H2,1-2H3
• InChIKey: RGXCZRTWNBTNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 2-(3-methoxybenzyl)-3-{1-[5-(methoxymethyl)-2-furoyl]-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): 2.3960755
• LogD (pH = 7.4): 2.3965957
• Log P: 2.3966024
• 摩尔折射率: 127.515 cm^3
• 极化性: 49.117104 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -5.12
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5