1-[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 527177
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1n(cc(n1)CCC)C1CCN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)C(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H37N5O/c1-6-7-17-15-26(24-22-17)18-8-10-25(11-9-18)19(27)12-16-13-20(2,3)23-21(4,5)14-16/h15-16,18,23H,6-14H2,1-5H3
• InChIKey: QGMJCQOHQOZMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-propyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 2,2,6,6-tetramethyl-4-{2-oxo-2-[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9959062
• LogD (pH = 7.4): -0.5729514
• Log P: 2.236888
• 摩尔折射率: 119.9808 cm^3
• 极化性: 42.448692 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5