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

• ChemBase编号: 577923
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H24N4O/c1-18-7-2-3-8-19(18)17-24-13-15-25(16-14-24)22(27)20-9-4-5-10-21(20)26-12-6-11-23-26/h2-12H,13-17H2,1H3
• InChIKey: XOYWOINWVDPNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• 别名: 1-(2-methylbenzyl)-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): 1.6452556
• LogD (pH = 7.4): 3.1889708
• Log P: 3.4420707
• 摩尔折射率: 108.9954 cm^3
• 极化性: 41.62625 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: 4.03
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4