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

• ChemBase编号: 820676
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H34N4O3/c1-4-17-21-7-10-23(17)8-5-18(25)24-9-6-20(26,19(2,3)15-24)16-22-11-13-27-14-12-22/h7,10,26H,4-6,8-9,11-16H2,1-3H3
• InChIKey: HDXDKYBSRZCLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.969902
• LogD (pH = 7.4): -0.44943666
• Log P: 0.27110553
• 摩尔折射率: 104.8435 cm^3
• 极化性: 40.974552 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6