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

• ChemBase编号: 388907
• 分子式: C31H32N4O5
• 平均质量: 540.60958
• 单一同位素质量: 540.23727014
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)CC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)OC
• InChI: InChI=1S/C31H32N4O5/c1-38-23-11-12-26(39-2)24(19-23)28(36)20-7-9-21(10-8-20)31(37)34-16-13-22(14-17-34)35-29-25(5-3-15-32-29)33-30(35)27-6-4-18-40-27/h3,5,7-12,15,19,22,27H,4,6,13-14,16-18H2,1-2H3
• InChIKey: AJPHSHJQTJHLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidine
• IUPAC传统名: 1-[4-(2,5-dimethoxybenzoyl)benzoyl]-4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidine
• 别名: (2,5-dimethoxyphenyl)[4-({4-[2-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}carbonyl)phenyl]methanone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4515047
• LogD (pH = 7.4): 3.4515514
• Log P: 3.4515522
• 摩尔折射率: 149.736 cm^3
• 极化性: 58.011005 Å^3
• 极化表面积: 95.78 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: 8
• 质子供体: 0
• Log P: 2.33
• LOG S: -5.53
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5