1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 545526
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)CC1=CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-19(2,3)17-14-23(21-20-17)16-9-11-22(12-10-16)18(24)13-15-7-5-4-6-8-15/h7,14,16H,4-6,8-13H2,1-3H3
• InChIKey: QWTVTQLBAXNHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(cyclohex-1-en-1-yl)ethanone
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(cyclohex-1-en-1-ylacetyl)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1013575
• LogD (pH = 7.4): 3.1013613
• Log P: 3.1013613
• 摩尔折射率: 107.9619 cm^3
• 极化性: 36.99622 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.4
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4