2-(cyclopent-2-en-1-yl)-1-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 707815
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)CC1CCC=C1
• InChI: InChI=1S/C19H28N4O/c24-19(13-15-5-1-2-6-15)22-11-9-17(10-12-22)23-14-18(20-21-23)16-7-3-4-8-16/h1,5,14-17H,2-4,6-13H2
• InChIKey: CQMWFXJGCVCPBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.569843
• LogD (pH = 7.4): 2.5698476
• Log P: 2.5698476
• 摩尔折射率: 106.5263 cm^3
• 极化性: 36.269413 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: 1.57
• LOG S: -2.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4