1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 464660
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(N1CC(c2ncc[nH]2)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H26N4O2/c1-16(2,20-8-10-22-11-9-20)15(21)19-7-3-4-13(12-19)14-17-5-6-18-14/h5-6,13H,3-4,7-12H2,1-2H3,(H,17,18)
• InChIKey: OGJGGIZXBQOKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 4-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-1,1-dimethyl-2-oxoethyl}morpholine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.05093
• LogD (pH = 7.4): 0.44965354
• Log P: 0.5217963
• 摩尔折射率: 85.0077 cm^3
• 极化性: 33.061996 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.31
• LOG S: -3.01
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3