4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(3,4,5-trimethoxybenzoyl)piperidine

• ChemBase编号: 724469
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2cc(c(c(c2)OC)OC)OC)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1cc(OC)c(c(c1)OC)OC)nccc2
• InChI: InChI=1S/C24H30N4O4/c1-5-7-21-26-18-8-6-11-25-23(18)28(21)17-9-12-27(13-10-17)24(29)16-14-19(30-2)22(32-4)20(15-16)31-3/h6,8,11,14-15,17H,5,7,9-10,12-13H2,1-4H3
• InChIKey: LMJHGCDKSCOTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(3,4,5-trimethoxybenzoyl)piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-(3,4,5-trimethoxybenzoyl)piperidine
• 别名: 2-propyl-3-[1-(3,4,5-trimethoxybenzoyl)-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): 2.5350044
• LogD (pH = 7.4): 2.5359874
• Log P: 2.536
• 摩尔折射率: 121.1119 cm^3
• 极化性: 47.004604 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -4.96
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 2