4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase编号: 661913
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)C1CCCCC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2c(nc3c2nccc3)C2CCCCC2)cc2c1OCO2
• InChI: InChI=1S/C26H32N4O3/c1-31-22-14-18(15-23-24(22)33-17-32-23)16-29-12-9-20(10-13-29)30-25(19-6-3-2-4-7-19)28-21-8-5-11-27-26(21)30/h5,8,11,14-15,19-20H,2-4,6-7,9-10,12-13,16-17H2,1H3
• InChIKey: BCPYVDMBGNEWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC传统名: 4-{2-cyclohexylimidazo[4,5-b]pyridin-3-yl}-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• 别名: 2-cyclohexyl-3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-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): 1.5799006
• LogD (pH = 7.4): 3.3485153
• Log P: 4.086378
• 摩尔折射率: 125.5976 cm^3
• 极化性: 49.670807 Å^3
• 极化表面积: 61.64 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: 4.25
• LOG S: -4.67
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 4