4-{4-[(3-chloro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 443043
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)OC)Cl)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C19H18ClN3O2/c1-25-18-7-4-15(10-17(18)20)12-22-8-9-23(19(24)13-22)16-5-2-14(11-21)3-6-16/h2-7,10H,8-9,12-13H2,1H3
• InChIKey: JIAGEMHHPXHCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chloro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[(3-chloro-4-methoxyphenyl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 4-[4-(3-chloro-4-methoxybenzyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.530949
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7143586
• LogD (pH = 7.4): 2.8204043
• Log P: 2.8219385
• 摩尔折射率: 97.0991 cm^3
• 极化性: 37.35707 Å^3
• 极化表面积: 56.57 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: 2.97
• LOG S: -4.6
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 4