1-[(3-methoxyphenyl)methyl]-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine

• ChemBase编号: 407726
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c2c(C(=O)N3CCN(Cc4cc(OC)ccc4)CC3)cccc2)n(ccn1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C23H26N4O2/c1-25-11-10-24-22(25)20-8-3-4-9-21(20)23(28)27-14-12-26(13-15-27)17-18-6-5-7-19(16-18)29-2/h3-11,16H,12-15,17H2,1-2H3
• InChIKey: NFYLYYBXVPOOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[2-(1-methylimidazol-2-yl)benzoyl]piperazine
• 别名: 1-(3-methoxybenzyl)-4-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1994466
• LogD (pH = 7.4): 2.7357562
• Log P: 2.815136
• 摩尔折射率: 125.0088 cm^3
• 极化性: 44.12527 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4