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

• ChemBase编号: 564785
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(nnc1)CCC(=O)N1C(CCc2ccc(cc2)O)CCCC1)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H26N4O2/c1-22-14-20-21-18(22)11-12-19(25)23-13-3-2-4-16(23)8-5-15-6-9-17(24)10-7-15/h6-7,9-10,14,16,24H,2-5,8,11-13H2,1H3
• InChIKey: VFXFAJGBOXEZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 4-(2-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-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): 1.7703912
• LogD (pH = 7.4): 1.7672334
• Log P: 1.7706081
• 摩尔折射率: 98.837 cm^3
• 极化性: 37.120136 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.99
• LOG S: -2.82
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6