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

• ChemBase编号: 355362
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H29N3O2/c1-17-22-13-16-23(17)14-4-6-21(26)24-15-3-2-5-19(24)10-7-18-8-11-20(25)12-9-18/h8-9,11-13,16,19,25H,2-7,10,14-15H2,1H3
• InChIKey: XUWBTCKWDBKNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 4-(2-{1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.508623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8969016
• LogD (pH = 7.4): 2.6614149
• Log P: 2.9098542
• 摩尔折射率: 103.2665 cm^3
• 极化性: 39.83921 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: 2.68
• LOG S: -3.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7