1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-phenylpiperidin-4-ol

• ChemBase编号: 715138
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)(c1ccccc1)O)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-25-17-16(23-19(25)21)12-14(13-22-17)18(26)24-10-8-20(27,9-11-24)15-6-4-3-5-7-15/h3-7,12-13,27H,2,8-11H2,1H3,(H2,21,23)
• InChIKey: BWBLUIILYBIGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4-phenylpiperidin-4-ol
• 别名: 1-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4-phenylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.997433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0737894
• LogD (pH = 7.4): 1.108927
• Log P: 1.1093955
• 摩尔折射率: 103.6815 cm^3
• 极化性: 39.3518 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.82
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3