1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine

• ChemBase编号: 694687
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)n1c(nc2c1nccc2)C(C)C
• InChI: InChI=1S/C23H26N4O3/c1-15(2)21-25-17-6-5-11-24-22(17)27(21)16-9-12-26(13-10-16)23(28)20-14-29-18-7-3-4-8-19(18)30-20/h3-8,11,15-16,20H,9-10,12-14H2,1-2H3
• InChIKey: SZZGCLJQPYRHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-2-isopropyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 12.688738
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6521134
• LogD (pH = 7.4): 2.6529083
• Log P: 2.6529207
• 摩尔折射率: 111.2269 cm^3
• 极化性: 43.967976 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2