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

• ChemBase编号: 859308
• 分子式: C21H31N5O4
• 平均质量: 417.50194
• 单一同位素质量: 417.2376045
• SMILES: c1(nnn(c1)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)n2nnc(c2)C(=O)NCC(C)C)cc(c1O)OC
• InChI: InChI=1S/C21H31N5O4/c1-14(2)10-22-21(28)17-13-26(24-23-17)16-6-5-7-25(12-16)11-15-8-18(29-3)20(27)19(9-15)30-4/h8-9,13-14,16,27H,5-7,10-12H2,1-4H3,(H,22,28)
• InChIKey: UBBOURZCTJXUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidin-3-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.326856
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38825363
• LogD (pH = 7.4): 1.9915406
• Log P: 2.1898954
• 摩尔折射率: 125.4159 cm^3
• 极化性: 43.511284 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.94
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5