1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 575398
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-16-14-22-20(23)12-10-18-9-5-6-15-24(18)21(26)13-11-19(25)17-7-3-2-4-8-17/h2-4,7-8,14,16,18H,5-6,9-13,15H2,1H3
• InChIKey: QKRUOSIHZYLEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-4-phenylbutane-1,4-dione
• 别名: 4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-4-oxo-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 14.956162
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6013662
• LogD (pH = 7.4): 2.296286
• Log P: 2.3348184
• 摩尔折射率: 102.0274 cm^3
• 极化性: 39.284782 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7