2-{2-[1-(2-methyl-2-phenylpropanoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 528723
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)C(c2ccccc2)(C)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2,16-8-4-3-5-9-16)19(26)24-11-6-7-15(13-24)18-22-10-12-23(18)14-17(21)25/h3-5,8-10,12,15H,6-7,11,13-14H2,1-2H3,(H2,21,25)
• InChIKey: QCSLDUCRPACWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methyl-2-phenylpropanoyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methyl-2-phenylpropanoyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2-methyl-2-phenylpropanoyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.512582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0458424
• LogD (pH = 7.4): 1.6506987
• Log P: 1.6753253
• 摩尔折射率: 99.8979 cm^3
• 极化性: 38.678123 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 5