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

• ChemBase编号: 755509
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)CC2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)CC1CCCCCC1
• InChI: InChI=1S/C20H34N4O/c1-20(2,3)18-15-24(22-21-18)17-10-12-23(13-11-17)19(25)14-16-8-6-4-5-7-9-16/h15-17H,4-14H2,1-3H3
• InChIKey: PVSDHWQNUIQHEH-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-cycloheptylethan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-cycloheptylethanone
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(cycloheptylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9515052
• LogD (pH = 7.4): 3.9515095
• Log P: 3.9515095
• 摩尔折射率: 111.7129 cm^3
• 极化性: 39.079144 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4