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

• ChemBase编号: 485897
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(nnn(c1)C1CCN(CC(C)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-12(2)17-15(22)14-10-21(19-18-14)13-6-8-20(9-7-13)11-16(3,4)5/h10,12-13H,6-9,11H2,1-5H3,(H,17,22)
• InChIKey: CPAURQZYLKSVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.844847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4575969
• LogD (pH = 7.4): -0.10494248
• Log P: 1.9028898
• 摩尔折射率: 99.6823 cm^3
• 极化性: 33.76537 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: 2.89
• LOG S: -3.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4