1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 831012
• 分子式: C28H29ClN4O3
• 平均质量: 505.00786
• 单一同位素质量: 504.19281849
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)Cc1cc3OCOc3cc1Cl)nccc2
• InChI: InChI=1S/C28H29ClN4O3/c1-34-22-7-4-19(5-8-22)6-9-27-31-24-3-2-12-30-28(24)33(27)21-10-13-32(14-11-21)17-20-15-25-26(16-23(20)29)36-18-35-25/h2-5,7-8,12,15-16,21H,6,9-11,13-14,17-18H2,1H3
• InChIKey: MDGJZONSJJESCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-[2-(4-methoxyphenyl)ethyl]-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): 2.7672653
• LogD (pH = 7.4): 4.442739
• Log P: 4.8558292
• 摩尔折射率: 138.5231 cm^3
• 极化性: 54.41474 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.31
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6