1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(cyclopent-2-en-1-yl)ethan-1-one

• ChemBase编号: 576743
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)CC1CCC=C1
• InChI: InChI=1S/C22H27N3O/c26-22(15-18-8-4-5-9-18)25-12-10-19(11-13-25)21-16-20(23-24-21)14-17-6-2-1-3-7-17/h1-4,6-8,16,18-19H,5,9-15H2,(H,23,24)
• InChIKey: LHXXLTUZLPRAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(cyclopent-2-en-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(cyclopent-2-en-1-yl)ethanone
• 别名: 4-(3-benzyl-1H-pyrazol-5-yl)-1-(cyclopent-2-en-1-ylacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.582343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2953274
• LogD (pH = 7.4): 3.2958016
• Log P: 3.2958078
• 摩尔折射率: 106.2931 cm^3
• 极化性: 40.106186 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.16
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5