1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 654542
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccc(c2)C)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-5-6-15(2)16(10-14)11-23-8-3-4-17(12-23)24-13-18(21-22-24)19(26)20-7-9-25/h5-6,10,13,17,25H,3-4,7-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: WXIBBWNOJUMYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,5-dimethylbenzyl)-3-piperidinyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0096334
• LogD (pH = 7.4): 0.6913379
• Log P: 2.0258198
• 摩尔折射率: 113.1391 cm^3
• 极化性: 38.30318 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.69
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6