1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 346112
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(n1cccn1)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-16(23-9-4-7-20-23)18(24)22-10-5-15(6-11-22)17-19-8-12-21(17)13-14-25-2/h4,7-9,12,15-16H,3,5-6,10-11,13-14H2,1-2H3
• InChIKey: KUHVCDBJSYSCLA-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-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38926396
• LogD (pH = 7.4): 1.0322821
• Log P: 1.0617828
• 摩尔折射率: 106.8114 cm^3
• 极化性: 36.750546 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.44
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7