2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 680323
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H32N4O3/c1-15-16(2)23(14-20-15)11-17(24)22-6-5-19(25,18(3,4)12-22)13-21-7-9-26-10-8-21/h14,25H,5-13H2,1-4H3
• InChIKey: ZRLMGSATGPDZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dimethyl-1H-imidazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,5-dimethylimidazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6565773
• LogD (pH = 7.4): -1.1304457
• Log P: -0.4585763
• 摩尔折射率: 100.8177 cm^3
• 极化性: 39.062103 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4