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

• ChemBase编号: 429258
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCCn2ncnc2)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCCn1ncnc1
• InChI: InChI=1S/C19H26N4O2/c24-18-10-7-16(8-11-18)6-9-17-4-1-2-13-23(17)19(25)5-3-12-22-15-20-14-21-22/h7-8,10-11,14-15,17,24H,1-6,9,12-13H2
• InChIKey: QOQYRPGCJPIQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4226358
• LogD (pH = 7.4): 2.4195483
• Log P: 2.4229238
• 摩尔折射率: 109.0518 cm^3
• 极化性: 37.191452 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.78
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7