1-[1-(2-methylpropyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459521
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C15H27N5O/c1-11(2)9-19-7-5-13(6-8-19)20-10-14(17-18-20)15(21)16-12(3)4/h10-13H,5-9H2,1-4H3,(H,16,21)
• InChIKey: SUKLAIHJCOEWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpropyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(2-methylpropyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-isobutyl-4-piperidinyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.845462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8699487
• LogD (pH = 7.4): -0.61597526
• Log P: 1.524889
• 摩尔折射率: 95.2842 cm^3
• 极化性: 31.927029 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3