1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one

• ChemBase编号: 823000
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C19H25N3O3/c1-3-21-13-10-20-19(21)15-8-11-22(12-9-15)18(23)14-25-17-7-5-4-6-16(17)24-2/h4-7,10,13,15H,3,8-9,11-12,14H2,1-2H3
• InChIKey: QPULBFJCEJDBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[(2-methoxyphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.581842
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94857067
• LogD (pH = 7.4): 1.6002761
• Log P: 1.631077
• 摩尔折射率: 95.5216 cm^3
• 极化性: 36.911255 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6