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

• ChemBase编号: 428105
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc(cc2)OC)O)CCC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)10-21-20(27)18-13-25(23-22-18)16-5-4-8-24(12-16)11-15-6-7-17(28-3)9-19(15)26/h6-7,9,13-14,16,26H,4-5,8,10-12H2,1-3H3,(H,21,27)
• InChIKey: VAKWYBNYXCGFAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.079425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37621117
• LogD (pH = 7.4): 1.3337312
• Log P: 1.8157444
• 摩尔折射率: 118.9527 cm^3
• 极化性: 40.9717 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.83
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5