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

• ChemBase编号: 368460
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C2CN(CC(=O)N3CCOCC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C15H24N4O2/c1-17-6-4-16-15(17)13-3-2-5-18(11-13)12-14(20)19-7-9-21-10-8-19/h4,6,13H,2-3,5,7-12H2,1H3
• InChIKey: IIHJKTYHTHMVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 4-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.842161
• LogD (pH = 7.4): -0.6890964
• Log P: -0.25605774
• 摩尔折射率: 80.6972 cm^3
• 极化性: 31.070015 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.28
• LOG S: -2.88
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3