1-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 483002
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nnn(c1)C1CN(C(=O)c2c(ccc(c2)C)O)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C18H23N5O4/c1-12-4-5-16(25)14(9-12)18(27)22-7-2-3-13(10-22)23-11-15(20-21-23)17(26)19-6-8-24/h4-5,9,11,13,24-25H,2-3,6-8,10H2,1H3,(H,19,26)
• InChIKey: MLBXIFJERRNQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-hydroxyethyl)-1-[1-(2-hydroxy-5-methylbenzoyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.529373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2150255
• LogD (pH = 7.4): 1.1845475
• Log P: 1.2154286
• 摩尔折射率: 110.4079 cm^3
• 极化性: 36.78861 Å^3
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.02
• LOG S: -1.78
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 5