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

• ChemBase编号: 598535
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N5O4/c1-14(2)11-22-21(28)17-12-26(24-23-17)16-5-7-25(8-6-16)20(27)10-15-3-4-18-19(9-15)30-13-29-18/h3-4,9,12,14,16H,5-8,10-11,13H2,1-2H3,(H,22,28)
• InChIKey: KHYKFFWIDVSMIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.4359736
• 摩尔折射率: 120.8768 cm^3
• 极化性: 41.96365 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.721994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4359733
• LogD (pH = 7.4): 1.4359553

Provided by Chembridge

• Log P: 1.75
• LOG S: -4.43
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1