3-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 735682
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)CCc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H30N4O3/c1-20-5-2-3-6-22(20)18-27-31-24-7-4-14-30-29(24)33(27)23-12-15-32(16-13-23)28(34)11-9-21-8-10-25-26(17-21)36-19-35-25/h2-8,10,14,17,23H,9,11-13,15-16,18-19H2,1H3
• InChIKey: PMLZWMHUUHFOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-piperidinyl}-2-(2-methylbenzyl)-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): 4.2591066
• LogD (pH = 7.4): 4.259631
• Log P: 4.259638
• 摩尔折射率: 136.6768 cm^3
• 极化性: 53.4784 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -5.54
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6