4-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 849845
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(n(nc1COc1ccccc1)CCO)C1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: OCCn1nc(nc1C1CCN(CC1)C(=O)N(C)C)COc1ccccc1
• InChI: InChI=1S/C19H27N5O3/c1-22(2)19(26)23-10-8-15(9-11-23)18-20-17(21-24(18)12-13-25)14-27-16-6-4-3-5-7-16/h3-7,15,25H,8-14H2,1-2H3
• InChIKey: NTOGBDMYKUZWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[1-(2-hydroxyethyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3822365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1272893
• LogD (pH = 7.4): 1.1272979
• Log P: 1.127298
• 摩尔折射率: 113.9226 cm^3
• 极化性: 38.96711 Å^3
• 极化表面积: 83.72 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: 1.1
• LOG S: -2.86
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6