1-(cyclopentylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase编号: 481050
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CCN(CC3CCCC3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(18-8-3-4-9-19(18)24-11-5-10-21-24)23-14-12-22(13-15-23)16-17-6-1-2-7-17/h3-5,8-11,17H,1-2,6-7,12-16H2
• InChIKey: OHWRGKUHHVEFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(cyclopentylmethyl)-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• 别名: 1-(cyclopentylmethyl)-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.28365532
• LogD (pH = 7.4): 2.0570414
• Log P: 2.8738909
• 摩尔折射率: 100.4856 cm^3
• 极化性: 38.73382 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4