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

• ChemBase编号: 395039
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2c(c(c(cc2)OC)OC)OC)CC1)C1CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C25H30N4O4/c1-31-20-10-9-18(21(32-2)22(20)33-3)25(30)28-14-11-17(12-15-28)29-23(16-6-4-7-16)27-19-8-5-13-26-24(19)29/h5,8-10,13,16-17H,4,6-7,11-12,14-15H2,1-3H3
• InChIKey: UVNJEXZSPHWXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(2,3,4-trimethoxybenzoyl)piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-(2,3,4-trimethoxybenzoyl)piperidine
• 别名: 2-cyclobutyl-3-[1-(2,3,4-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): 2.614535
• LogD (pH = 7.4): 2.6152513
• Log P: 2.6152604
• 摩尔折射率: 123.8842 cm^3
• 极化性: 48.121014 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -5.16
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3