2-(cyclopent-2-en-1-yl)-1-(4-{4-[(dimethylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 862527
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C(=O)CC1CCC=C1)C
• InChI: InChI=1S/C17H27N5O/c1-20(2)12-15-13-22(19-18-15)16-7-9-21(10-8-16)17(23)11-14-5-3-4-6-14/h3,5,13-14,16H,4,6-12H2,1-2H3
• InChIKey: HPMJIBTYVBOYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-(4-{4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)ethanone
• 别名: ({1-[1-(2-cyclopenten-1-ylacetyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59527856
• LogD (pH = 7.4): 0.67948383
• Log P: 0.7924125
• 摩尔折射率: 103.3541 cm^3
• 极化性: 34.916897 Å^3
• 极化表面积: 54.26 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: 0
• Log P: -0.43
• LOG S: -2.46
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5