1-{3-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]phenyl}ethan-1-one

• ChemBase编号: 389408
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)C(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C19H26N4O2/c1-14(25)16-4-3-5-17(13-16)19-20-18(21-23(19)10-11-24)12-15-6-8-22(2)9-7-15/h3-5,13,15,24H,6-12H2,1-2H3
• InChIKey: BOMZUPFBPOYGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-hydroxyethyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]phenyl}ethanone
• 别名: 1-(3-{1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.277056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5847743
• LogD (pH = 7.4): 0.10124154
• Log P: 1.6316595
• 摩尔折射率: 120.858 cm^3
• 极化性: 38.08585 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6