1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 738268
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H24N4O3/c1-13-11-15(24-19-13)12-16(22)20-6-3-14(4-7-20)17-18-5-8-21(17)9-10-23-2/h5,8,11,14H,3-4,6-7,9-10,12H2,1-2H3
• InChIKey: RHPTUMGJTIGOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-methyl-5-isoxazolyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55410135
• LogD (pH = 7.4): 0.0888183
• Log P: 0.11831775
• 摩尔折射率: 90.0241 cm^3
• 极化性: 34.03567 Å^3
• 极化表面积: 73.39 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: 0
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6