3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 769467
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C21H29N3O2/c1-2-20-22-13-16-23(20)15-12-21(26)24-14-4-3-5-18(24)9-6-17-7-10-19(25)11-8-17/h7-8,10-11,13,16,18,25H,2-6,9,12,14-15H2,1H3
• InChIKey: ZSHLUHJOHZSSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 4-(2-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.50785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3277311
• LogD (pH = 7.4): 3.1214163
• Log P: 3.321729
• 摩尔折射率: 103.1384 cm^3
• 极化性: 39.83874 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.95
• LOG S: -3.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7