3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 427857
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H29N3O2/c1-2-20-22-11-15-23(20)14-10-21(26)24-12-8-18(9-13-24)19(25)16-17-6-4-3-5-7-17/h3-7,11,15,18-19,25H,2,8-10,12-14,16H2,1H3
• InChIKey: KWDOSFCLQONYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1150647
• LogD (pH = 7.4): 1.9120797
• Log P: 2.1090198
• 摩尔折射率: 102.9568 cm^3
• 极化性: 39.777393 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: 1.94
• LOG S: -3.45
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7