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

• ChemBase编号: 579393
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc(cc(c2)OC)OC)CC1)C1OCCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C24H28N4O4/c1-30-18-13-16(14-19(15-18)31-2)24(29)27-10-7-17(8-11-27)28-22-20(5-3-9-25-22)26-23(28)21-6-4-12-32-21/h3,5,9,13-15,17,21H,4,6-8,10-12H2,1-2H3
• InChIKey: CLRRNVLFAFYPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxybenzoyl)-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(3,5-dimethoxybenzoyl)-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: 3-[1-(3,5-dimethoxybenzoyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9921517
• LogD (pH = 7.4): 1.9921985
• Log P: 1.9921991
• 摩尔折射率: 119.1605 cm^3
• 极化性: 46.370167 Å^3
• 极化表面积: 78.71 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: 1.13
• LOG S: -4.68
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3